Molecule

ID:87350

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrNO₂
Molecular Mass
310.18634
Exact Mass
309.03644076
Charge
0
InChI
InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3
InChIKey
NRFDZZBPGMUOQD-UHFFFAOYSA-N
Canonic Smiles
BrCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(C(=O)OC(C)(C)C)cc(c2ccccc12)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.837805
LogD (pH = 7.4)
3.837805
Log P
3.837805
Molar Refractivity
74.6944
Polarizability
29.927364
Polar Surface Area
31.23
Rotatable Bonds
3
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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