Molecule

ID:92594

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-12(2)7-9-5-4-6-10(8-13-3)11(9)14-12/h4-6,13H,7-8H2,1-3H3
InChIKey
ZXAQWZXMLFUWJO-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc2c1OC(C2)(C)C
Isomeric Smiles
O1c2c(cccc2CNC)CC1(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.96050745
LogD (pH = 7.4)
0.45324397
Log P
2.1109636
Molar Refractivity
58.1358
Polarizability
22.78461
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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