Molecule

ID:31508

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O
Molecular Mass
185.61092
Exact Mass
185.03558957
Charge
0
InChI
InChI=1S/C7H7N3O.ClH/c11-4-6-9-5-2-1-3-8-7(5)10-6;/h1-3,11H,4H2,(H,8,9,10);1H
InChIKey
UKQGPGRRUOSAMD-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c([nH]1)nccc2.Cl
Isomeric Smiles
[nH]1c2c(nc1CO)cccn2.Cl
Calculated Properties
JChem
Acid pKa
10.9825735
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.29427242
LogD (pH = 7.4)
-0.28511885
Log P
-0.2848897
Molar Refractivity
38.9071
Polarizability
15.55136
Polar Surface Area
61.8
Rotatable Bonds
1
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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