Molecule

ID:3502

General Information
Structure
Molecular Formula
C₅H₁₁NO₄
Molecular Mass
149.14514
Exact Mass
149.06880784
Charge
0
InChI
InChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1
InChIKey
KHVCOYGKHDJPBZ-WDCZJNDASA-N
Canonic Smiles
OC[C@H]1ONC[C@H]([C@@H]1O)O
Isomeric Smiles
OC[C@H]1ONC[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.942457
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.2170312
LogD (pH = 7.4)
-2.201591
Log P
-2.2013893
Molar Refractivity
42.577
Polarizability
13.44636
Polar Surface Area
81.95
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.95
LOG S
0.72
Solubility (Water)
7.83e+02 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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