Molecule

ID:54035

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₂
Molecular Mass
303.3993
Exact Mass
303.19467706
Charge
0
InChI
InChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-19-15(18-14-10-7-11-14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKey
SNDUAWWSXOLLBB-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NC1CCC1
Isomeric Smiles
C1CC(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.960092
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1400008
LogD (pH = 7.4)
3.134822
Log P
3.1454237
Molar Refractivity
86.2489
Polarizability
33.617905
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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