Molecule

ID:22166

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClF₃N₃O₂
Molecular Mass
325.7146096
Exact Mass
325.08048908
Charge
0
InChI
InChI=1S/C12H14F3N3O2.ClH/c1-8-7-17(5-4-16-8)10-3-2-9(12(13,14)15)6-11(10)18(19)20;/h2-3,6,8,16H,4-5,7H2,1H3;1H
InChIKey
KMUQQDCFDDQQFT-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CC(NCC1)C)C(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.20702876
LogD (pH = 7.4)
1.3324134
Log P
2.779769
Molar Refractivity
68.9592
Polarizability
24.582157
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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