Molecule

ID:65920

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₄
Molecular Mass
173.16654
Exact Mass
173.06880784
Charge
0
InChI
InChI=1S/C7H11NO4/c1-2-3-8-6(9)4-5(12-4)7(10)11/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
InChIKey
JTINIMRTBVCZNR-WHFBIAKZSA-N
Canonic Smiles
CCCNC(=O)[C@H]1O[C@@H]1C(=O)O
Isomeric Smiles
[C@H]1([C@H](O1)C(=O)O)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
3.6686106
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2001607
LogD (pH = 7.4)
-3.6888807
Log P
-0.3710325
Molar Refractivity
38.6948
Polarizability
15.484886
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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