Molecule

ID:1966

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₈
Molecular Mass
330.25086
Exact Mass
330.08116343
Charge
0
InChI
InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6+/m0/s1
InChIKey
MIBROOURCUHKMD-MRKVFDINSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O)O)O)O
Isomeric Smiles
OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O
Calculated Properties
JChem
Acid pKa
7.0574517
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-4.7878957
LogD (pH = 7.4)
-5.1956906
Log P
-4.777293
Molar Refractivity
79.6455
Polarizability
27.165947
Polar Surface Area
188.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.97
LOG S
-1.3
Solubility (Water)
1.64e+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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