Molecule

ID:79769

General Information
Structure
Molecular Formula
C₂₄H₂₄BrNO
Molecular Mass
422.35746
Exact Mass
421.10412639
Charge
0
InChI
InChI=1S/C24H24BrNO/c25-20-11-9-18(10-12-20)24(27)14-13-22-21-8-4-3-7-19(21)17-23(22)26-15-5-1-2-6-16-26/h3-4,7-14H,1-2,5-6,15-17H2
InChIKey
ONVJJRWGKQMIPO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCCC1
Isomeric Smiles
N1(C2=C(c3c(cccc3)C2)/C=C/C(=O)c2ccc(cc2)Br)CCCCCC1
Calculated Properties
JChem
Acid pKa
16.317314
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2370923
LogD (pH = 7.4)
5.004703
Log P
5.737443
Molar Refractivity
118.2545
Polarizability
43.98579
Polar Surface Area
20.31
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation