Maybridge3_004387 - PubChem Public Chemical Database

Maybridge3_004387 - Compound Summary (CID 138592)

Table of Contents

Substance Information

Category

Exports

BioActivity Results:

Tested in BioAssays: All: 7 Inactive: 7
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

AID: 175 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain

AID: 167 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the bub3 strain

AID: 165 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the cln2 rad14 strain

more ...

Properties Computed from Structure:

Molecular Weight	270.27996 [g/mol]
Molecular Formula	C₁₆H₁₄O₄
XLogP3	2.7
H-Bond Donor	0
H-Bond Acceptor	4
Rotatable Bond Count	5
Exact Mass	270.089209
MonoIsotopic Mass	270.089209
Topological Polar Surface Area	52.6
Heavy Atom Count	20
Formal Charge	0
Complexity	318
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

Descriptors Computed from Structure:

IUPAC Name: methyl 2-(2-methoxycarbonylphenyl)benzoate
Canonical SMILES: COC(=O)C1=CC=CC=C1C2=CC=CC=C2C(=O)OC
InChI: InChI=1S/C16H14O4/c1-19-15(17)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(18)
20-2/h3-10H,1-2H3

InChIKey: CGTYPNOFVGYUED-UHFFFAOYSA-N

Compound Information:

CID 138592

Create Date: 2005-03-27

Similar Compounds: 1728 Links

Similar Conformers: 300 Links View Conformers