Molecule

ID:2126

General Information
Structure
Molecular Formula
C₉H₁₁N₅O₄
Molecular Mass
253.21474
Exact Mass
253.08110386
Charge
0
InChI
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1
InChIKey
BMQYVXCPAOLZOK-INEUFUBQSA-N
Canonic Smiles
OC[C@H]([C@@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O
Isomeric Smiles
Nc1nc2ncc(nc2c(=O)[nH]1)[C@@H](O)[C@H](O)CO
Calculated Properties
JChem
Acid pKa
9.985899
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-2.7523584
LogD (pH = 7.4)
-2.7533305
Log P
-2.7523339
Molar Refractivity
60.1102
Polarizability
22.000063
Polar Surface Area
153.95
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.75
LOG S
-1.61
Solubility (Water)
6.26e+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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