Molecule

ID:1586

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₄
Molecular Mass
189.209
Exact Mass
189.10010797
Charge
0
InChI
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7+,8+/m0/s1
InChIKey
JDVVGAQPNNXQDW-QYYLWSOASA-N
Canonic Smiles
O[C@@H]1[C@@H](O)CN2[C@H]([C@H]1O)[C@@H](O)CC2
Isomeric Smiles
O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]12
Calculated Properties
JChem
Acid pKa
12.890403
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-5.7346234
LogD (pH = 7.4)
-4.122846
Log P
-2.5544934
Molar Refractivity
44.4357
Polarizability
18.122393
Polar Surface Area
84.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.13
LOG S
0.77
Solubility (Water)
1.11e+03 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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