Molecule

ID:76569

General Information
Structure
Molecular Formula
C₁₂H₁₈BrNO
Molecular Mass
272.18142
Exact Mass
271.0571762
Charge
0
InChI
InChI=1S/C12H17NO.BrH/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11;/h4-6,8,13-14H,7H2,1-3H3;1H
InChIKey
YSQPQXZAINTNAV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)C(C)CC(N2)(C)C.Br
Isomeric Smiles
N1c2c(cc(cc2)O)C(CC1(C)C)C.Br
Calculated Properties
JChem
Acid pKa
10.397034
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8745278
LogD (pH = 7.4)
2.5857134
Log P
2.6110866
Molar Refractivity
59.7489
Polarizability
22.31849
Polar Surface Area
32.26
Rotatable Bonds
0
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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