Molecule

ID:55361

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H7N3.ClH/c1-5-9-6-3-2-4-8-7(6)10-5;/h2-4H,1H3,(H,8,9,10);1H
InChIKey
HRMLTGLKNMSNEW-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c([nH]1)nccc2.Cl
Isomeric Smiles
c1cnc2c(c1)nc([nH]2)C.Cl
Calculated Properties
JChem
Acid pKa
12.562593
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.35728407
LogD (pH = 7.4)
0.52959156
Log P
0.53235835
Molar Refractivity
37.2049
Polarizability
14.851753
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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