Molecule

ID:36555

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O₂
Molecular Mass
237.64242
Exact Mass
237.03050419
Charge
0
InChI
InChI=1S/C10H8ClN3O2/c11-5-8-7(10(15)16-14-8)4-6-2-1-3-13-9(6)12/h1-4H,5H2,(H2,12,13)/b7-4+
InChIKey
GKIHUGQQEYFNOJ-QPJJXVBHSA-N
Canonic Smiles
ClCC1=NOC(=O)/C/1=C/c1cccnc1N
Isomeric Smiles
C\1(=C\c2c(nccc2)N)/C(=O)ON=C1CCl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7829045
LogD (pH = 7.4)
1.6919874
Log P
1.7472097
Molar Refractivity
60.625
Polarizability
22.276896
Polar Surface Area
77.57
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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