Molecule

ID:78109

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrNO₂
Molecular Mass
310.18634
Exact Mass
309.03644076
Charge
0
InChI
InChI=1S/C14H16BrNO2/c1-9-12(15)10-7-5-6-8-11(10)16(9)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKey
RUAYZSFSPSZYHI-UHFFFAOYSA-N
Canonic Smiles
Brc1c(C)n(c2c1cccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccccc2c(c1C)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0333815
LogD (pH = 7.4)
4.0333815
Log P
4.0333815
Molar Refractivity
74.6165
Polarizability
29.957691
Polar Surface Area
31.23
Rotatable Bonds
2
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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