Molecule

ID:12232

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O
Molecular Mass
254.32692
Exact Mass
254.14191321
Charge
0
InChI
InChI=1S/C16H18N2O/c1-16(2,3)13-6-4-12(5-7-13)15(19)10-14-8-9-17-11-18-14/h4-9,11H,10H2,1-3H3
InChIKey
TWXXUUNPFFILBC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(C)(C)C)Cc1ccncn1
Isomeric Smiles
C(=O)(Cc1ncncc1)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.43384
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3726032
LogD (pH = 7.4)
3.3725889
Log P
3.3726294
Molar Refractivity
76.1409
Polarizability
29.159887
Polar Surface Area
42.85
Rotatable Bonds
4
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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