Molecule

ID:36084

General Information
Structure
Molecular Formula
C₁₄H₁₆BrNO₂
Molecular Mass
310.18634
Exact Mass
309.03644076
Charge
0
InChI
InChI=1S/C14H16BrNO2/c1-9(7-15)14(17)12-8-16(2)13-6-10(18-3)4-5-11(12)13/h4-6,8-9H,7H2,1-3H3
InChIKey
GPRZMXNBNAEJAG-UHFFFAOYSA-N
Canonic Smiles
BrCC(C(=O)c1cn(c2c1ccc(c2)OC)C)C
Isomeric Smiles
c1(cc2c(cc1)c(cn2C)C(=O)C(CBr)C)OC
Calculated Properties
JChem
Acid pKa
15.861231
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1984982
LogD (pH = 7.4)
3.1984982
Log P
3.1984982
Molar Refractivity
75.9178
Polarizability
29.838755
Polar Surface Area
31.23
Rotatable Bonds
4
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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