Molecule

ID:116558

General Information
Structure
Molecular Formula
C₁₂H₁₅FN₆
Molecular Mass
262.2861032
Exact Mass
262.13422273
Charge
0
InChI
InChI=1S/C12H15FN6/c13-10-2-1-3-11(8-10)19-12(15-16-17-19)9-18-6-4-14-5-7-18/h1-3,8,14H,4-7,9H2
InChIKey
XSIWLESVQPOWQY-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)n1nnnc1CN1CCNCC1
Isomeric Smiles
c1(n(nnn1)c1cc(F)ccc1)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.4838965
LogD (pH = 7.4)
-1.1714485
Log P
0.63200694
Molar Refractivity
71.8344
Polarizability
26.863129
Polar Surface Area
58.87
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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