Molecule

ID:129984

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₃N₂O
Molecular Mass
315.58236
Exact Mass
313.97804596
Charge
0
InChI
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
InChIKey
ICUTUKXCWQYESQ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Cl
Calculated Properties
JChem
Acid pKa
11.4200535
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
4.9307885
LogD (pH = 7.4)
4.93075
Log P
4.930789
Molar Refractivity
80.4672
Polarizability
29.783468
Polar Surface Area
41.13
Rotatable Bonds
2
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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