Molecule

ID:54039

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇N₃O₂
Molecular Mass
317.42588
Exact Mass
317.21032712
Charge
0
InChI
InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-20-16(19-15-11-7-8-12-15)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKey
FTUYJXGLXGMEGL-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NC1CCCC1
Isomeric Smiles
O(C(=O)N/N=C(\Cc1ccccc1)/NC1CCCC1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.960092
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.584569
LogD (pH = 7.4)
3.5793905
Log P
3.5899923
Molar Refractivity
90.8499
Polarizability
35.459076
Polar Surface Area
62.72
Rotatable Bonds
6
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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