Molecule

ID:13941

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O₂
Molecular Mass
237.64242
Exact Mass
237.03050419
Charge
0
InChI
InChI=1S/C10H8ClN3O2/c11-6-2-1-3-7(4-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
InChIKey
LNIMZORHQHNQPJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)n1ncc(c1N)C(=O)O
Isomeric Smiles
n1(c2cc(ccc2)Cl)c(c(cn1)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.106798
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.80641586
LogD (pH = 7.4)
-0.87459356
Log P
2.231057
Molar Refractivity
60.4344
Polarizability
22.7943
Polar Surface Area
81.14
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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