Molecule

ID:21063

General Information
Structure
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-9-3-4-11(7-10(9)2)14-12-5-6-13-8-12/h3-4,7,12-13H,5-6,8H2,1-2H3
InChIKey
XIZPWTBSTQBDRF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1C)OC1CNCC1
Isomeric Smiles
c1(cc(OC2CCNC2)ccc1C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8046705
LogD (pH = 7.4)
-0.33000383
Log P
2.426216
Molar Refractivity
57.8946
Polarizability
22.711332
Polar Surface Area
21.26
Rotatable Bonds
2
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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