Molecule

ID:4343

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅FN₄O
Molecular Mass
322.3363032
Exact Mass
322.12298934
Charge
0
InChI
InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3
InChIKey
OVCXRBARSPBVMC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C
Isomeric Smiles
c1c(ccc2n1c(C(C)C)nn2)c1c(c2ccc(F)cc2)nco1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.849597
LogD (pH = 7.4)
2.8505678
Log P
2.8505802
Molar Refractivity
90.4984
Polarizability
35.39002
Polar Surface Area
56.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.77
LOG S
-3.66
Solubility (Water)
7.05e-02 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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