Molecule

ID:70280

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₄
Molecular Mass
311.33188
Exact Mass
311.11575803
Charge
0
InChI
InChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m0/s1
InChIKey
YWVQGUBCAUFBCP-INIZCTEOSA-N
Canonic Smiles
OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
Isomeric Smiles
C1N([C@@H](Cc2ccccc12)C(=O)O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.785936
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4993492
LogD (pH = 7.4)
-0.053655453
Log P
3.2151294
Molar Refractivity
84.2476
Polarizability
32.654037
Polar Surface Area
66.84
Rotatable Bonds
4
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