Molecule

ID:39103

General Information
Structure
Molecular Formula
C₂₅H₂₃NO₄
Molecular Mass
401.45442
Exact Mass
401.16270822
Charge
0
InChI
InChI=1S/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKey
CIHPCIUGLIZADU-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCc1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1)CC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9000802
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.540594
LogD (pH = 7.4)
1.9326622
Log P
5.146212
Molar Refractivity
113.7971
Polarizability
45.444862
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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