Molecule

ID:126161

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O₃
Molecular Mass
237.21534
Exact Mass
237.08618924
Charge
0
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1
InChIKey
LHQIJBMDNUYRAM-DZSWIPIPSA-N
Canonic Smiles
C[C@@H]([C@@H](c1cnc2c(n1)c(=O)nc([nH]2)N)O)O
Isomeric Smiles
O=c1nc([nH]c2ncc(nc12)[C@@H](O)[C@@H](O)C)N
Calculated Properties
JChem
Acid pKa
7.598084
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.1910951
LogD (pH = 7.4)
-1.3875011
Log P
-1.1878132
Molar Refractivity
58.1331
Polarizability
21.483948
Polar Surface Area
133.72
Rotatable Bonds
2
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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