Molecule

ID:33483

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₂
Molecular Mass
285.34096
Exact Mass
285.14772686
Charge
0
InChI
InChI=1S/C16H19N3O2/c1-12-5-7-19(8-6-12)10-15-17-16(18-21-15)14-4-2-3-13(9-14)11-20/h2-4,9,11-12H,5-8,10H2,1H3
InChIKey
ITBBPTITTKPLMO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)c1noc(n1)CN1CCC(CC1)C
Isomeric Smiles
n1c(noc1CN1CCC(CC1)C)c1cc(C=O)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5953219
LogD (pH = 7.4)
2.9263234
Log P
3.0583515
Molar Refractivity
93.2295
Polarizability
31.294456
Polar Surface Area
59.23
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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