Molecule

ID:20131

General Information
Structure
Molecular Formula
C₁₆H₁₉NO
Molecular Mass
241.32816
Exact Mass
241.14666423
Charge
0
InChI
InChI=1S/C16H19NO/c1-11(2)13-5-4-12(3)16(10-13)18-15-8-6-14(17)7-9-15/h4-11H,17H2,1-3H3
InChIKey
MPJNNACEUHQUPK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1cc(ccc1C)C(C)C
Isomeric Smiles
c1(cc(ccc1C)C(C)C)Oc1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.374186
LogD (pH = 7.4)
4.4026623
Log P
4.4030375
Molar Refractivity
76.2312
Polarizability
29.046608
Polar Surface Area
35.25
Rotatable Bonds
3
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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