Molecule

ID:118705

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O
Molecular Mass
209.63232
Exact Mass
209.03558957
Charge
0
InChI
InChI=1S/C9H8ClN3O/c10-8-3-4-9(13-12-8)11-6-7-2-1-5-14-7/h1-5H,6H2,(H,11,13)
InChIKey
NTZYTEKCZDNYLZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)NCc1ccco1
Isomeric Smiles
n1nc(Cl)ccc1NCc1occc1
Calculated Properties
JChem
Acid pKa
16.061712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4517224
LogD (pH = 7.4)
1.4519775
Log P
1.4519807
Molar Refractivity
57.1413
Polarizability
19.97758
Polar Surface Area
50.95
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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