Molecule

ID:31260

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO
Molecular Mass
179.25878
Exact Mass
179.13101417
Charge
0
InChI
InChI=1S/C11H17NO/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,13H,12H2,1-4H3
InChIKey
QUFHKFVBPSAABK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)c(c(c1)C(C)(C)C)O
Isomeric Smiles
c1(c(c(cc(c1)C)N)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.325392
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7878373
LogD (pH = 7.4)
2.8975635
Log P
2.8992321
Molar Refractivity
56.4464
Polarizability
21.132631
Polar Surface Area
46.25
Rotatable Bonds
1
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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