Molecule

ID:59952

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
InChIKey
BGGHCRNCRWQABU-JTQLQIEISA-N
Canonic Smiles
O=C(OCc1ccccc1)CC[C@@H](C(=O)O)N
Isomeric Smiles
C(=O)([C@H](CCC(=O)OCc1ccccc1)N)O
Calculated Properties
JChem
Acid pKa
1.938334
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3240203
LogD (pH = 7.4)
-1.3270521
Log P
-1.3240392
Molar Refractivity
60.6694
Polarizability
24.20611
Polar Surface Area
89.62
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation