Molecule

ID:174

General Information
Structure
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Molecular Formula
C₁₇H₂₁NO
Molecular Mass
255.35474
Exact Mass
255.1623143
Charge
0
InChI
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
InChIKey
VHGCDTVCOLNTBX-QGZVFWFLSA-N
Canonic Smiles
CNCC[C@H](c1ccccc1)Oc1ccccc1C
Isomeric Smiles
O([C@H](CCNC)c1ccccc1)c1c(cccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.46
LogD (pH = 5.5)
0.60
Log P
3.81
Rotatable Bonds
6
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.80
Polar Surface Area
21.26
Polarizability
29.78
Molar Refractivity
79.44
LOG S
-3.31
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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