Molecule

ID:131760

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₄BrNO₂
Molecular Mass
318.24986
Exact Mass
317.09904101
Charge
0
InChI
InChI=1S/C14H23NO2.BrH/c1-3-8-15(9-4-2)10-7-12-5-6-13(16)14(17)11-12;/h5-6,11,16-17H,3-4,7-10H2,1-2H3;1H
InChIKey
QAXMCYJNFHCJFB-UHFFFAOYSA-N
Canonic Smiles
CCCN(CCc1ccc(c(c1)O)O)CCC.Br
Isomeric Smiles
CCCN(CCC)CCc1ccc(c(c1)O)O.Br
Calculated Properties
JChem
Acid pKa
9.234589
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.113109544
LogD (pH = 7.4)
0.71493775
Log P
2.3202066
Molar Refractivity
71.8627
Polarizability
27.722868
Polar Surface Area
43.7
Rotatable Bonds
7
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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