Molecule

ID:43626

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O₂
Molecular Mass
210.61708
Exact Mass
210.01960515
Charge
0
InChI
InChI=1S/C9H7ClN2O2/c1-14-9(13)7-4-5-6(12-7)2-3-11-8(5)10/h2-4,12H,1H3
InChIKey
NFEOJQQNFBVATP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)ccnc2Cl
Isomeric Smiles
c12cc([nH]c1ccnc2Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.650976
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5888424
LogD (pH = 7.4)
1.581137
Log P
1.6020353
Molar Refractivity
52.7565
Polarizability
21.027418
Polar Surface Area
54.98
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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