Molecule

ID:102090

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKey
LPJXPACOXRZCCP-VIFPVBQESA-N
Canonic Smiles
O=C(c1ccccc1)N[C@H](C(=O)O)CCC(=O)O
Isomeric Smiles
OC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.333965
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.8000095
LogD (pH = 7.4)
-5.797441
Log P
0.741159
Molar Refractivity
61.402
Polarizability
23.525063
Polar Surface Area
103.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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