Molecule

ID:73502

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrN₂O
Molecular Mass
303.15394
Exact Mass
302.00547498
Charge
0
InChI
InChI=1S/C14H11BrN2O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,1H3
InChIKey
YRBTWQXRCYWNPB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2n(c1Br)cccc2
Isomeric Smiles
n12c(c(c3ccc(cc3)OC)nc1cccc2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0567954
LogD (pH = 7.4)
3.1034317
Log P
3.104062
Molar Refractivity
74.5686
Polarizability
29.479338
Polar Surface Area
26.53
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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