Molecule

ID:102636

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅ClNO₅P
Molecular Mass
391.742161
Exact Mass
391.0376369
Charge
0
InChI
InChI=1S/C18H15ClNO5P/c1-11-8-14(19)6-7-16(11)20-18(21)15-9-12-4-2-3-5-13(12)10-17(15)25-26(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)
InChIKey
SHTFMUPUBYXPCD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
Isomeric Smiles
Cc1cc(Cl)ccc1NC(=O)c1cc2c(cccc2)cc1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.7435989
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.8302045
LogD (pH = 7.4)
1.0790049
Log P
4.214643
Molar Refractivity
100.7415
Polarizability
38.932945
Polar Surface Area
95.86
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