Molecule

ID:70136

General Information
Structure
MolImage
Molecular Formula
C₄H₇ClN₄O
Molecular Mass
162.57758
Exact Mass
162.03083854
Charge
0
InChI
InChI=1S/C4H6N4O.ClH/c5-3-4(8-2-9)7-1-6-3;/h1-2H,5H2,(H,6,7)(H,8,9);1H
InChIKey
OMBFSWLSTWHYDW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc[nH]c1NC=O.Cl
Isomeric Smiles
c1nc(c([nH]1)NC=O)N.Cl
Calculated Properties
JChem
Acid pKa
14.262812
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.681325
LogD (pH = 7.4)
-1.1211252
Log P
-1.10139
Molar Refractivity
33.6525
Polarizability
11.420239
Polar Surface Area
83.8
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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