Molecule

ID:4056

General Information
Structure
Molecular Formula
C₁₈H₁₆FN₃
Molecular Mass
293.3381432
Exact Mass
293.13282575
Charge
0
InChI
InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
InChIKey
NBDZLUOYAAVYHF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1c2CCCn2nc1c1cccc(n1)C
Isomeric Smiles
c1(c(nn2c1CCC2)c1cccc(n1)C)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7721193
LogD (pH = 7.4)
3.7722065
Log P
3.7722077
Molar Refractivity
95.0829
Polarizability
34.234604
Polar Surface Area
30.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.37
LOG S
-4.53
Solubility (Water)
8.69e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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