Molecule

ID:4989

General Information
Structure
Molecular Formula
C₁₄H₇ClF₃NO₅
Molecular Mass
361.6572896
Exact Mass
360.99648467
Charge
0
InChI
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
InChIKey
NUFNQYOELLVIPL-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
O=C(O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.3629761
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.119308
LogD (pH = 7.4)
1.0248728
Log P
4.5529933
Molar Refractivity
76.654
Polarizability
28.269064
Polar Surface Area
89.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.87
LOG S
-5.63
Solubility (Water)
8.52e-04 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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