Molecule

ID:36051

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄FN₃O
Molecular Mass
247.2681632
Exact Mass
247.1120903
Charge
0
InChI
InChI=1S/C13H14FN3O/c1-16(2)8-15-13-10-6-9(14)4-5-11(10)17(3)12(13)7-18/h4-8H,1-3H3/b15-8+
InChIKey
CICHPLOOSMTPSX-OVCLIPMQSA-N
Canonic Smiles
O=Cc1c(/N=C/N(C)C)c2c(n1C)ccc(c2)F
Isomeric Smiles
c1(ccc2n(c(c(c2c1)/N=C/N(C)C)C=O)C)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.017339237
LogD (pH = 7.4)
1.0653838
Log P
1.6771672
Molar Refractivity
71.5735
Polarizability
26.218405
Polar Surface Area
37.6
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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