Molecule

ID:14357

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₅O
Molecular Mass
237.64572
Exact Mass
237.04173758
Charge
0
InChI
InChI=1S/C9H8ClN5O/c10-5-9(16)12-7-1-3-8(4-2-7)15-6-11-13-14-15/h1-4,6H,5H2,(H,12,16)
InChIKey
RJSDVFFKEOEUKL-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)n1cnnn1
Isomeric Smiles
c1(n2cnnn2)ccc(cc1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
14.297428
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7857243
LogD (pH = 7.4)
0.7857243
Log P
0.78572434
Molar Refractivity
62.6091
Polarizability
22.432451
Polar Surface Area
72.7
Rotatable Bonds
3
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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