Molecule

ID:127397

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂Cl₂N₂O
Molecular Mass
331.19598
Exact Mass
330.03266837
Charge
0
InChI
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H
InChIKey
NHOWDZOIZKMVAI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
Isomeric Smiles
Clc1ccc(cc1)C(O)(c1ccccc1Cl)c1cncnc1
Calculated Properties
JChem
Acid pKa
12.12653
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9229424
LogD (pH = 7.4)
3.9229488
Log P
3.922957
Molar Refractivity
89.5854
Polarizability
33.906162
Polar Surface Area
46.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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