Molecule

ID:37185

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₂
Molecular Mass
270.12248
Exact Mass
269.00514063
Charge
0
InChI
InChI=1S/C11H12BrNO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h5-6H,3-4H2,1-2H3
InChIKey
PLJGWERCISNRNX-UHFFFAOYSA-N
Canonic Smiles
CCCOc1c(Br)cc(cc1OC)C#N
Isomeric Smiles
c1(c(cc(cc1Br)C#N)OC)OCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1620824
LogD (pH = 7.4)
3.1620824
Log P
3.1620824
Molar Refractivity
61.6014
Polarizability
23.715132
Polar Surface Area
42.25
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
No Data Available
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Molecule Details
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References
Bioactivity
Navigation
CAS 515848-04-1|3-bromo-5-methoxy-4-propoxybenzonitrile|3-Bromo-5-methoxy-4-propoxybenzonitrile|3-bromo-5-methoxy-4-propoxybenzonitrile|3-Bromo-5-methoxy-4-n-propoxybenzonitrile|3-溴-5-甲氧基-4-正丙... | Molfinder