Molecule

ID:6132

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆FN₃
Molecular Mass
293.3381432
Exact Mass
293.13282575
Charge
0
InChI
InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2
InChIKey
ROKOFZNQCIIJMI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1
Isomeric Smiles
Fc1ccc(cc1)c1c(c2ccncc2)n(cn1)CC1CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0958817
LogD (pH = 7.4)
3.3794203
Log P
3.3843608
Molar Refractivity
83.6889
Polarizability
34.384926
Polar Surface Area
30.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.12
LOG S
-4.6
Solubility (Water)
7.43e-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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