NSC84311 - PubChem Public Chemical Database


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NSC84311 - Compound Summary (CID 256847)

Table of Contents

BioActivity Results

Compound Information

Substance Information

PubChem BioAssay Data

BioActivity Results:

Tested in BioAssays: All: 1 Inactive: 1
BioActivity Summary: This Compound

with Similar Compounds

AID: 248 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intraperitoneal) in B6D2F1 (BDF1) mice

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	341.36116 [g/mol]
Molecular Formula	C₁₈H₁₉N₃O₄
XLogP3-AA	4.5
H-Bond Donor	1
H-Bond Acceptor	7
Rotatable Bond Count	9
Tautomer Count	2
Exact Mass	341.137556
MonoIsotopic Mass	341.137556
Topological Polar Surface Area	89.4
Heavy Atom Count	25
Formal Charge	0
Complexity	453
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: ethyl 4-[2-(4-ethoxycarbonylphenyl)iminohydrazinyl]benzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)NN=NC2=CC=C(C=C2)C(=O)OCC
InChI: InChI=1S/C18H19N3O4/c1-3-24-17(22)13-5-9-15(10-6-13)19-21-20-16-11-7-14
(8-12-16)18(23)25-4-2/h5-12H,3-4H2,1-2H3,(H,19,20)

InChIKey: CXBXQBTXWINLDI-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 256847

Create Date: 2005-03-26

Similar Compounds: 157 Links

Similar Conformers: 91 Links View Conformers

PubChem Substance Data

Substance Information:

Substances: 5 Links

Category: [for same structure substances]

Biological Properties: 3 Links
DiscoveryGate ( 1 )

SID 10689189 - External ID: 256847

DTP/NCI ( 1 )

SID 122099 - External ID: 84311

NextBio ( 1 )

SID 51927388 - External ID: 256847

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 41278620 - External ID: 225288

Theoretical Properties: 1 Link
ChemDB ( 1 )

SID 6865049 - External ID: 5076164


	2D		3D

Compound ID	256847
Molecular Weight	341.36116 [g/mol]
Molecular Formula	C₁₈H₁₉N₃O₄
XLogP3-AA	4.5
H-Bond Donor	1
H-Bond Acceptor	7

Links

Chemical Structure Search

BioActivity Summary:

This Compound
with Similar Compounds


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