Molecule

ID:115141

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₂
Molecular Mass
287.7011
Exact Mass
287.04615426
Charge
0
InChI
InChI=1S/C14H10ClN3O2/c15-10-5-3-9(4-6-10)8-18-13(19)12-11(17-14(18)20)2-1-7-16-12/h1-7H,8H2,(H,17,20)
InChIKey
TWCWNEXJUHEAFL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1c(=O)[nH]c2c(c1=O)nccc2
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)nccc2)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
10.742568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1173146
LogD (pH = 7.4)
3.117132
Log P
3.1173193
Molar Refractivity
75.5613
Polarizability
27.929617
Polar Surface Area
62.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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