Molecule

ID:85151

General Information
Structure
Molecular Formula
C₃H₈ClN₇
Molecular Mass
177.59552
Exact Mass
177.05297097
Charge
0
InChI
InChI=1S/C3H7N7.ClH/c4-1(5)10-3(7)8-2(6)9-10;/h(H3,4,5)(H4,6,7,8,9);1H
InChIKey
SZPBWJYIVIJVEX-UHFFFAOYSA-N
Canonic Smiles
Nc1nn(c(n1)N)C(=N)N.Cl
Isomeric Smiles
n1(c(nc(n1)N)N)C(=N)N.Cl
Calculated Properties
JChem
Acid pKa
15.434036
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.9880624
LogD (pH = 7.4)
-3.3760703
Log P
-1.5902807
Molar Refractivity
58.8956
Polarizability
12.373038
Polar Surface Area
132.62
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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