Molecule

ID:114861

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClN₂O₂
Molecular Mass
222.62778
Exact Mass
222.01960515
Charge
0
InChI
InChI=1S/C10H7ClN2O2/c11-10-7(4-5-9(14)15)13-6-2-1-3-8(13)12-10/h1-6H,(H,14,15)/b5-4+
InChIKey
CPOFUPGJZDFDDC-SNAWJCMRSA-N
Canonic Smiles
OC(=O)/C=C/c1c(Cl)nc2n1cccc2
Isomeric Smiles
n1c(c(n2c1cccc2)/C=C/C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.0913699
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1733775
LogD (pH = 7.4)
-1.6383457
Log P
0.6470055
Molar Refractivity
58.6819
Polarizability
21.158438
Polar Surface Area
54.6
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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