Molecule

ID:76996

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c11-10(7-12,9(13)14)6-8-4-2-1-3-5-8/h1-5,12H,6-7,11H2,(H,13,14)
InChIKey
ZMNNAJIBOJDHAF-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)(Cc1ccccc1)N
Isomeric Smiles
NC(Cc1ccccc1)(CO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.270052
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7985113
LogD (pH = 7.4)
-1.8053535
Log P
-1.7985622
Molar Refractivity
51.3733
Polarizability
20.362608
Polar Surface Area
83.55
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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