Molecule

ID:22083

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClFN₃O₃
Molecular Mass
305.7330832
Exact Mass
305.09424732
Charge
0
InChI
InChI=1S/C12H16FN3O3.ClH/c13-10-1-2-11(12(9-10)16(18)19)15-5-3-14(4-6-15)7-8-17;/h1-2,9,17H,3-8H2;1H
InChIKey
QNYUCMBCXRSHEA-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])F.Cl
Isomeric Smiles
c1(cc(c(cc1)N1CCN(CC1)CCO)[N+](=O)[O-])F.Cl
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.15380387
LogD (pH = 7.4)
1.1854274
Log P
1.3209934
Molar Refractivity
70.3701
Polarizability
25.569511
Polar Surface Area
72.53
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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