Molecule

ID:5503

General Information
Structure
Molecular Formula
C₁₅H₁₁ClF₃NO₄
Molecular Mass
361.7003496
Exact Mass
361.03287018
Charge
0
InChI
InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKey
GOCUAJYOYBLQRH-MRVPVSSYSA-N
Canonic Smiles
OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
Isomeric Smiles
OC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ncc(C(F)(F)F)cc1Cl
Calculated Properties
JChem
Acid pKa
2.7766216
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5599661
LogD (pH = 7.4)
0.72544014
Log P
4.2212877
Molar Refractivity
78.2756
Polarizability
29.760595
Polar Surface Area
68.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.83
LOG S
-4.54
Solubility (Water)
1.04e-02 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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