Molecule

ID:4268

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆FN₃O
Molecular Mass
309.3375432
Exact Mass
309.12774037
Charge
0
InChI
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKey
VNDWQCSOSCCWIP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2nc([nH]1)C(C)(C)C
Isomeric Smiles
O=c1[nH]ccc2c3c(c4c(c12)cc(F)cc4)nc([nH]3)C(C)(C)C
Calculated Properties
JChem
Acid pKa
10.281138
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.6546085
LogD (pH = 7.4)
3.6646314
Log P
3.6652677
Molar Refractivity
87.156
Polarizability
34.721176
Polar Surface Area
57.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.91
LOG S
-4.62
Solubility (Water)
7.47e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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