Molecule
ID:95641
General Information
Molecular Formula
C₁₇H₁₁ClF₃N₃O₄S
Molecular Mass
445.8001496
Exact Mass
445.01108919
Charge
0
InChI
InChI=1S/C17H11ClF3N3O4S/c18-11-3-1-9(2-4-11)5-6-22-15(25)16-23(26)12-7-10(17(19,20)21)8-13(24(27)28)14(12)29-16/h1-4,7-8H,5-6H2,(H,22,25)
InChIKey
HUAMRYMBOVFDED-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CCNC(=O)c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)NCCc1ccc(cc1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
9.81465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.3300304
LogD (pH = 7.4)
4.3285713
Log P
4.330049
Molar Refractivity
100.8664
Polarizability
37.375053
Polar Surface Area
100.38
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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