Molecule

ID:35674

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-3-9-7-12-10-6-8(2)4-5-11(10)13-9/h4-6,9,12H,3,7H2,1-2H3
InChIKey
PDPZENUKJADJEN-UHFFFAOYSA-N
Canonic Smiles
CCC1CNc2c(O1)ccc(c2)C
Isomeric Smiles
N1c2c(OC(C1)CC)ccc(c2)C
Calculated Properties
JChem
Acid pKa
19.06984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5175736
LogD (pH = 7.4)
2.5686545
Log P
2.5693464
Molar Refractivity
54.73
Polarizability
20.550188
Polar Surface Area
21.26
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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