Molecule

ID:43519

General Information
Structure
Molecular Formula
C₉H₃ClF₆N₂O₃
Molecular Mass
336.5751392
Exact Mass
335.97363897
Charge
0
InChI
InChI=1S/C9H3ClF6N2O3/c10-4-2-6(18(20)21)5(1-3(4)8(11,12)13)17-7(19)9(14,15)16/h1-2H,(H,17,19)
InChIKey
HJUKMKSJPNUVPB-UHFFFAOYSA-N
Canonic Smiles
Clc1cc([N+](=O)[O-])c(cc1C(F)(F)F)NC(=O)C(F)(F)F
Isomeric Smiles
c1(c(cc(c(c1)NC(=O)C(F)(F)F)[N+](=O)[O-])Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.463056
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7651172
LogD (pH = 7.4)
3.7616093
Log P
3.7651622
Molar Refractivity
60.0344
Polarizability
20.617002
Polar Surface Area
74.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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