Molecule

ID:83049

General Information
Structure
Molecular Formula
C₆H₈ClN₃O
Molecular Mass
173.60022
Exact Mass
173.03558957
Charge
0
InChI
InChI=1S/C6H7N3O.ClH/c7-6(8)5-3-1-2-4-9(5)10;/h1-4H,(H3,7,8);1H
InChIKey
SUGJAPDLKREKCN-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1cccc[n+]1[O-].Cl
Isomeric Smiles
[n+]1(c(cccc1)C(=N)N)[O-].Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6649652
LogD (pH = 7.4)
-1.310483
Log P
-1.1465269
Molar Refractivity
49.1091
Polarizability
13.612883
Polar Surface Area
75.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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