Molecule

ID:135261

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
156.1479689
Exact Mass
156.06651144
Charge
0
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/i7+1
InChIKey
HNDVDQJCIGZPNO-CDYZYAPPSA-N
Canonic Smiles
[15NH2]C(C(=O)O)Cc1c[nH]cn1
Isomeric Smiles
c1c(nc[nH]1)CC(C(=O)O)[15NH2]
Calculated Properties
JChem
Acid pKa
1.8547646
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.85503
LogD (pH = 7.4)
-3.2925096
Log P
-3.293445
Molar Refractivity
37.4933
Polarizability
14.774462
Polar Surface Area
92.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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