Molecule

ID:127029

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅O₃
Molecular Mass
239.23122
Exact Mass
239.1018393
Charge
0
InChI
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)
InChIKey
FEMXZDUTFRTWPE-UHFFFAOYSA-N
Canonic Smiles
CC(C(C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O
Isomeric Smiles
CC(C(C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.29
LogD (pH = 5.5)
-2.30
Log P
-2.29
Rotatable Bonds
2
H Donor
5
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
3.73
Polar Surface Area
132.33
Polarizability
22.98
Molar Refractivity
68.11
LOG S
-1.75
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
References
Bioactivity
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