Molecule

ID:92257

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
InChIKey
QNLXJYQUWCNYBH-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)c1ccc(cc1)Br
Isomeric Smiles
OC1(c2ccc(cc2)Br)CCNCC1
Calculated Properties
JChem
Acid pKa
13.974146
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6124885
LogD (pH = 7.4)
-0.43214417
Log P
1.5421755
Molar Refractivity
60.5427
Polarizability
23.690002
Polar Surface Area
32.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation