Molecule

ID:84973

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO
Molecular Mass
179.25878
Exact Mass
179.13101417
Charge
0
InChI
InChI=1S/C11H17NO/c1-4-11(2,3)8-5-6-10(13)9(12)7-8/h5-7,13H,4,12H2,1-3H3
InChIKey
APOFDNKYFPDSLE-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)N)O)(C)C
Isomeric Smiles
Nc1cc(ccc1O)C(CC)(C)C
Calculated Properties
JChem
Acid pKa
10.5669565
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7680404
LogD (pH = 7.4)
2.829179
Log P
2.8303795
Molar Refractivity
56.0062
Polarizability
21.210453
Polar Surface Area
46.25
Rotatable Bonds
2
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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