Molecule

ID:121254

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆FN₃O
Molecular Mass
237.2733432
Exact Mass
237.12774037
Charge
0
InChI
InChI=1S/C12H16FN3O/c1-15-4-6-16(7-5-15)12(17)10-8-9(14)2-3-11(10)13/h2-3,8H,4-7,14H2,1H3
InChIKey
DAPYBBFCGSXMRN-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1cc(N)ccc1F
Isomeric Smiles
c1(C(=O)N2CCN(CC2)C)c(ccc(c1)N)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.84834635
LogD (pH = 7.4)
0.3428066
Log P
0.4321338
Molar Refractivity
65.8967
Polarizability
23.996479
Polar Surface Area
49.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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