Molecule

ID:103161

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₃NO₇
Molecular Mass
495.56412
Exact Mass
495.2257024
Charge
0
InChI
InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)
InChIKey
LAJXCUNOQSHRJO-UHFFFAOYSA-N
Canonic Smiles
O=C1O/C=C/C(C)(O)C(=O)C(C/C=C/C2C3(O1)C(=O)NC(C3C(C)C1(C2O1)C)Cc1ccccc1)C
Isomeric Smiles
CC1C/C=C/C2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)O/C=C/C(C)(O)C1=O
Calculated Properties
JChem
Acid pKa
12.537551
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.7027762
LogD (pH = 7.4)
3.7027733
Log P
3.7027762
Molar Refractivity
131.3269
Polarizability
51.537853
Polar Surface Area
114.46
Rotatable Bonds
2
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