Molecule

ID:127278

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO
Molecular Mass
231.33334
Exact Mass
231.1623143
Charge
0
InChI
InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/t11-,15-/m1/s1
InChIKey
ZOWQTJXNFTWSCS-IAQYHMDHSA-N
Canonic Smiles
CN1CC[C@@]2(C[C@H](C1)Cc1c2cc(cc1)O)C
Isomeric Smiles
Oc1ccc2c(c1)[C@@]1(CCN(C[C@H](C2)C1)C)C
Calculated Properties
JChem
Acid pKa
9.774515
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5943897
LogD (pH = 7.4)
0.24844295
Log P
2.3048315
Molar Refractivity
70.9403
Polarizability
27.433594
Polar Surface Area
23.47
Rotatable Bonds
0
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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