Molecule

ID:1967

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄
Molecular Mass
225.2411
Exact Mass
225.10010797
Charge
0
InChI
InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey
LXBURZIESWDWIV-QMMMGPOBSA-N
Canonic Smiles
CC(C[C@@H](C(=O)O)NC(=O)c1ccco1)C
Isomeric Smiles
N([C@@H](CC(C)C)C(=O)O)C(=O)c1occc1
Calculated Properties
JChem
Acid pKa
3.8968122
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.20010158
LogD (pH = 7.4)
-1.8065689
Log P
1.4086665
Molar Refractivity
56.6761
Polarizability
21.69269
Polar Surface Area
79.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.5
LOG S
-2.85
Solubility (Water)
3.20e-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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