Molecule

ID:3699

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₅
Molecular Mass
189.16594
Exact Mass
189.06372246
Charge
0
InChI
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey
RFMMMVDNIPUKGG-YFKPBYRVSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-7.51
LogD (pH = 5.5)
-4.40
Log P
-1.11
Rotatable Bonds
5
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.43
Polar Surface Area
103.70
Polarizability
17.22
Molar Refractivity
40.73
LOG S
-0.02
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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