Molecule

ID:64892

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O₂
Molecular Mass
189.59962
Exact Mass
189.03050419
Charge
0
InChI
InChI=1S/C6H7N3O2.ClH/c10-5-3-1-7-2-4(3)8-6(11)9-5;/h7H,1-2H2,(H2,8,9,10,11);1H
InChIKey
UNBWJSIPXMRYCE-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]c2c1CNC2.Cl
Isomeric Smiles
[nH]1c(=O)[nH]c2c(c1=O)CNC2.Cl
Calculated Properties
JChem
Acid pKa
9.623009
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.3895373
LogD (pH = 7.4)
-2.673369
Log P
-1.9249048
Molar Refractivity
37.6347
Polarizability
14.120401
Polar Surface Area
70.23
Rotatable Bonds
0
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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