Molecule

ID:90155

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrN₂O
Molecular Mass
307.1857
Exact Mass
306.03677511
Charge
0
InChI
InChI=1S/C14H15BrN2O/c15-10-6-7-12-11(8-10)14(18)17-13(16-12)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17,18)
InChIKey
KAHRETGNIHZMHI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)[nH]c(n2)C1CCCCC1
Isomeric Smiles
[nH]1c(nc2ccc(cc2c1=O)Br)C1CCCCC1
Calculated Properties
JChem
Acid pKa
9.825211
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6536696
LogD (pH = 7.4)
3.6543922
Log P
3.6556954
Molar Refractivity
76.2149
Polarizability
28.08608
Polar Surface Area
41.46
Rotatable Bonds
1
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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