Molecule

ID:2833

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂O₅
Molecular Mass
294.30312
Exact Mass
294.12157169
Charge
0
InChI
InChI=1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m0/s1
InChIKey
XIJZORUYQZBFJK-WJTVCTBASA-N
Canonic Smiles
OC[C@@H]1O[C@H](c2nc3c([nH]2)ccc(c3)C)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
Cc1ccc2[nH]c(nc2c1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.450541
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.25176498
LogD (pH = 7.4)
-0.25174263
Log P
-0.25173846
Molar Refractivity
71.8308
Polarizability
29.630358
Polar Surface Area
115.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.38
LOG S
-1.16
Solubility (Water)
2.04e+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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