NSC39587 - PubChem Public Chemical Database


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NSC39587 - Substance Summary (SID 95120)

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Substance Information

Comments

Exports

Data Source:

Depositor: DTP/NCI
External ID: 39587

Properties Computed from Structure:

Molecular Weight	179.21572 [g/mol]
Molecular Formula	C₁₀H₁₃NO₂
XLogP3	2.5
H-Bond Donor	1
H-Bond Acceptor	3
Rotatable Bond Count	3
Exact Mass	179.094629
MonoIsotopic Mass	179.094629
Topological Polar Surface Area	52.3
Heavy Atom Count	13
Formal Charge	0
Complexity	180
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: propan-2-yl 3-aminobenzoate
Canonical SMILES: CC(C)OC(=O)C1=CC(=CC=C1)N
InChI: InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3

InChIKey: OLNWTCOHKOKNJU-UHFFFAOYSA-N

Substance Information:

SID 95120

Deposit Date: 2005-03-26
Modify Date: 2008-02-29

CID 236743

Create Date: 2005-03-26

Related Substances:

Same: 6 Links

Similar Substances: 802 Links

Depositor-Supplied Comments:

DTP/NCI from molfile. Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008

ASN1

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SDF


	2D		3D

Compound ID	236743
Molecular Weight	179.21572 [g/mol]
Molecular Formula	C₁₀H₁₃NO₂
XLogP3	2.5
H-Bond Donor	1
H-Bond Acceptor	3

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