Molecule

ID:2939

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₆
Molecular Mass
271.26648
Exact Mass
271.10558727
Charge
0
InChI
InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
MIAKOEWBCMPCQR-RMPHRYRLSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc(cc2)N)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Calculated Properties
JChem
Acid pKa
12.200142
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.4968417
LogD (pH = 7.4)
-1.4282696
Log P
-1.4273136
Molar Refractivity
64.8837
Polarizability
25.775139
Polar Surface Area
125.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.23
LOG S
-0.92
Solubility (Water)
3.29e+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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