Molecule

ID:96199

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClF₃N₃O₃
Molecular Mass
401.7675096
Exact Mass
401.0754037
Charge
0
InChI
InChI=1S/C17H15ClF3N3O3/c18-10-11-1-3-12(4-2-11)16(25)23-8-7-22-14-6-5-13(17(19,20)21)9-15(14)24(26)27/h1-6,9,22H,7-8,10H2,(H,23,25)
InChIKey
PSWFDMMMQMFAEI-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(cc1)C(=O)NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)NCCNC(=O)c1ccc(cc1)CCl)[O-]
Calculated Properties
JChem
Acid pKa
12.83975
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.3771358
LogD (pH = 7.4)
4.3771358
Log P
4.3771358
Molar Refractivity
97.4812
Polarizability
34.403492
Polar Surface Area
86.95
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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