Molecule

ID:34177

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₃O₃
Molecular Mass
317.38282
Exact Mass
317.17394161
Charge
0
InChI
InChI=1S/C17H23N3O3/c21-15-10-13(17-2-1-9-23-17)11-16(22)14(15)12-19-5-8-20-6-3-18-4-7-20/h1-2,9,12-13,18-19H,3-8,10-11H2/b14-12-
InChIKey
GUCSOEDMRXRYKW-OWBHPGMISA-N
Canonic Smiles
O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccco1
Isomeric Smiles
C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1occc1
Calculated Properties
JChem
Acid pKa
16.838512
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.6959496
LogD (pH = 7.4)
-1.2531683
Log P
0.3630377
Molar Refractivity
87.6143
Polarizability
33.77875
Polar Surface Area
74.58
Rotatable Bonds
5
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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