Molecule

ID:62053

General Information
Structure
Molecular Formula
C₁₃H₁₈BrN₃O
Molecular Mass
312.20552
Exact Mass
311.06332421
Charge
0
InChI
InChI=1S/C13H18BrN3O/c1-10(18)17-7-3-2-4-12(17)6-5-11-8-16-13(14)9-15-11/h8-9,12H,2-7H2,1H3
InChIKey
HWQBWGBUHJDXPK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCCC1CCc1cnc(cn1)Br
Isomeric Smiles
N1(C(=O)C)C(CCc2ncc(nc2)Br)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1977434
LogD (pH = 7.4)
1.1977457
Log P
1.1977457
Molar Refractivity
73.7675
Polarizability
28.467142
Polar Surface Area
46.09
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation