Molecule
ID:109511
General Information
Molecular Formula
C₅H₈ClN₅O
Molecular Mass
189.60292
Exact Mass
189.04173758
Charge
0
InChI
InChI=1S/C5H5N5.ClH.H2O/c6-4-3-5(9-1-7-3)10-2-8-4;;/h1-2H,(H3,6,7,8,9,10);1H;1H2
InChIKey
MYRDTAUFFBYTHA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1[nH]cn2.O.Cl
Isomeric Smiles
O.Cl.Nc1ncnc2c1[nH]cn2
Calculated Properties
JChem
Acid pKa
10.293441
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.79091805
LogD (pH = 7.4)
-0.57753104
Log P
-0.57347023
Molar Refractivity
38.2195
Polarizability
13.361899
Polar Surface Area
80.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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