Molecule

ID:170

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇NO₂
Molecular Mass
277.40178
Exact Mass
277.20417911
Charge
0
InChI
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
InChIKey
PNVNVHUZROJLTJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C
Isomeric Smiles
OC1(C(CN(C)C)c2ccc(OC)cc2)CCCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
1.37
LogD (pH = 5.5)
-0.32
Log P
2.74
Rotatable Bonds
5
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.76
Polar Surface Area
32.70
Polarizability
32.29
Molar Refractivity
83.02
LOG S
-2.58
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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