Molecule

ID:2965

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)/t3-,6-/m1/s1
InChIKey
FEMXZDUTFRTWPE-AWFVSMACSA-N
Canonic Smiles
C[C@H]([C@H](C1=Nc2c(NC1)nc([nH]c2=O)N)O)O
Isomeric Smiles
C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)nc(N)[nH]c2=O
Calculated Properties
JChem
Acid pKa
10.809058
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.9538518
LogD (pH = 7.4)
-1.9477357
Log P
-1.9475005
Molar Refractivity
68.3133
Polarizability
21.955072
Polar Surface Area
132.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.65
LOG S
-2.17
Solubility (Water)
1.63e+00 g/l
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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