Molecule

ID:35366

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-15-11-4-2-3-10(9-11)12(14)5-7-13-8-6-12/h2-4,9,13-14H,5-8H2,1H3
InChIKey
ACKHHBDZZHPXKZ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1(O)CCNCC1
Isomeric Smiles
C1(c2cc(OC)ccc2)(CCNCC1)O
Calculated Properties
JChem
Acid pKa
13.951644
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5370793
LogD (pH = 7.4)
-1.3492296
Log P
0.6157517
Molar Refractivity
59.3831
Polarizability
23.463287
Polar Surface Area
41.49
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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