Molecule

ID:3268

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O₄
Molecular Mass
267.24132
Exact Mass
267.09675392
Charge
0
InChI
InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,9-/m0/s1
InChIKey
OROIAVZITJBGSM-PJPYAQQDSA-N
Canonic Smiles
OC[C@@H]1C[C@@H]([C@H](O1)n1cnc2c1nc(N)[nH]c2=O)O
Isomeric Smiles
Nc1nc2c(ncn2[C@H]2O[C@H](CO)C[C@@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
10.157756
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.0160196
LogD (pH = 7.4)
-2.0165923
Log P
-2.0159235
Molar Refractivity
63.524
Polarizability
23.620039
Polar Surface Area
134.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.73
LOG S
-1.35
Solubility (Water)
1.19e+01 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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