Molecule

ID:22003

General Information
Structure
Molecular Formula
C₁₂H₁₅ClF₃N₃O₂
Molecular Mass
325.7146096
Exact Mass
325.08048908
Charge
0
InChI
InChI=1S/C12H14F3N3O2.ClH/c13-12(14,15)10-8-9(2-3-11(10)18(19)20)17-6-1-4-16-5-7-17;/h2-3,8,16H,1,4-7H2;1H
InChIKey
STNRRNLNJXCZQM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C(F)(F)F)N1CCNCCC1.Cl
Isomeric Smiles
Cl.c1(c(ccc(c1)N1CCNCCC1)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7650357
LogD (pH = 7.4)
0.23881185
Log P
2.4231536
Molar Refractivity
69.4058
Polarizability
24.58071
Polar Surface Area
61.09
Rotatable Bonds
3
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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