Molecule

ID:3811

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₅
Molecular Mass
268.22608
Exact Mass
268.0807695
Charge
0
InChI
InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8+,9-/m0/s1
InChIKey
MTCJZZBQNCXKAP-IGPDFVGCSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1[nH]nc2c1nc[nH]c2=O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1[nH]nc2c(=O)[nH]cnc12
Calculated Properties
JChem
Acid pKa
6.7390666
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.517579
LogD (pH = 7.4)
-3.7497268
Log P
-3.504969
Molar Refractivity
59.2466
Polarizability
24.261631
Polar Surface Area
141.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.6
LOG S
-1.2
Solubility (Water)
1.72e+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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