Molecule

ID:42991

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O
Molecular Mass
185.61092
Exact Mass
185.03558957
Charge
0
InChI
InChI=1S/C7H8ClN3O/c1-2-3-4-5(8)10-7(9)11-6(4)12/h2H,1,3H2,(H3,9,10,11,12)
InChIKey
GDZVRXXTZHBWDM-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(O)nc(nc1Cl)N
Isomeric Smiles
n1c(nc(c(c1Cl)CC=C)O)N
Calculated Properties
JChem
Acid pKa
12.150637
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1132717
LogD (pH = 7.4)
2.1132727
Log P
2.1132803
Molar Refractivity
49.8165
Polarizability
17.571589
Polar Surface Area
72.03
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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