Molecule

ID:5865

General Information
Structure
Molecular Formula
C₁₇H₁₃ClNO₅P
Molecular Mass
377.715581
Exact Mass
377.02198683
Charge
0
InChI
InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
InChIKey
RQAQWBFHPMSXKR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
Isomeric Smiles
c1ccc2cc(C(=O)Nc3ccc(cc3)Cl)c(cc2c1)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.7435992
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.316783
LogD (pH = 7.4)
0.5655678
Log P
3.7012217
Molar Refractivity
95.7003
Polarizability
37.17395
Polar Surface Area
95.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.63
LOG S
-5.27
Solubility (Water)
2.04e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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