Molecule

ID:93671

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈FN₅S
Molecular Mass
319.4003232
Exact Mass
319.12669482
Charge
0
InChI
InChI=1S/C15H18FN5S/c1-19-15(22)13(10-17)14(18)21-8-6-20(7-9-21)12-4-2-11(16)3-5-12/h2-5H,6-9,18H2,1H3,(H,19,22)
InChIKey
OEPMWBSRMMEHAX-UHFFFAOYSA-N
Canonic Smiles
CNC(=S)/C(=C(/N1CCN(CC1)c1ccc(cc1)F)\N)/C#N
Isomeric Smiles
N1(CCN(c2ccc(cc2)F)CC1)/C(=C(\C#N)/C(=S)NC)/N
Calculated Properties
JChem
Acid pKa
10.738803
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7590877
LogD (pH = 7.4)
1.7610799
Log P
1.7612863
Molar Refractivity
100.4603
Polarizability
33.422726
Polar Surface Area
68.32
Rotatable Bonds
3
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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