Molecule

ID:127507

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-12(2)9-14-11(8-13-12)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
InChIKey
KJUOROGOOZJYAI-UHFFFAOYSA-N
Canonic Smiles
CC1(C)NCC(OC1)c1ccccc1
Isomeric Smiles
c1ccccc1C1CNC(CO1)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.61056495
LogD (pH = 7.4)
1.1036247
Log P
2.070013
Molar Refractivity
57.1077
Polarizability
22.881493
Polar Surface Area
21.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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