Molecule

ID:129310

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₂
Molecular Mass
311.37824
Exact Mass
311.16337693
Charge
0
InChI
InChI=1S/C18H21N3O2/c1-20-10-14(13-4-2-3-5-16(13)20)17(22)18(23)19-15-11-21-8-6-12(15)7-9-21/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,23)
InChIKey
ZNAPADWWBWFMCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)c1cn(c2c1cccc2)C)NC1CN2CCC1CC2
Isomeric Smiles
c12ccccc1n(C)cc2C(=O)C(=O)NC1CN2CCC1CC2
Calculated Properties
JChem
Acid pKa
12.743105
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.0088157775
LogD (pH = 7.4)
1.4319878
Log P
1.6053079
Molar Refractivity
88.9281
Polarizability
35.20335
Polar Surface Area
54.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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