Molecule

ID:21992

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄FN₃O₂
Molecular Mass
239.2461632
Exact Mass
239.10700492
Charge
0
InChI
InChI=1S/C11H14FN3O2/c1-8-7-14(5-4-13-8)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3
InChIKey
CPSPDIOZYSRWAZ-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1F)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1F)N1CC(NCC1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.944218
LogD (pH = 7.4)
0.5928875
Log P
2.0446224
Molar Refractivity
63.2019
Polarizability
23.066402
Polar Surface Area
61.09
Rotatable Bonds
2
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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