Molecule

ID:132579

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃ClNNa₂O₅P
Molecular Mass
435.705821
Exact Mass
435.00152539
Charge
0
InChI
InChI=1S/C18H15ClNO5P.2Na/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);;/q;2*+1/p-2
InChIKey
TYCHZTPSWMGRRI-UHFFFAOYSA-L
Canonic Smiles
Clc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
Cc1cc(ccc1NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-])Cl.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7435989
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8302045
LogD (pH = 7.4)
1.0790049
Log P
4.214643
Molar Refractivity
98.4981
Polarizability
38.7134
Polar Surface Area
101.52
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