Molecule

ID:4008

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅O₄
Molecular Mass
255.23062
Exact Mass
255.09675392
Charge
0
InChI
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)11-1-3(12-7)6(17)4(16)2-15/h4,6,11,15-17H,1-2H2,(H3,10,13,14,18)/t4-,6-/m1/s1
InChIKey
AWXJKYFUMOXWCO-INEUFUBQSA-N
Canonic Smiles
Nc1nc(=O)c2c([nH]1)N=C(CN2)[C@H]([C@@H](CO)O)O
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)N=C(CN2)[C@@H](O)[C@H](O)CO
Calculated Properties
JChem
Acid pKa
8.246971
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-3.3464246
LogD (pH = 7.4)
-3.3881357
Log P
-3.3354137
Molar Refractivity
69.657
Polarizability
22.653502
Polar Surface Area
152.56
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.12
LOG S
-2.16
Solubility (Water)
1.78e+00 g/l
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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