Molecule

ID:66631

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃O
Molecular Mass
232.0778
Exact Mass
231.00072396
Charge
0
InChI
InChI=1S/C7H10BrN3O/c1-12-3-2-9-7-10-4-6(8)5-11-7/h4-5H,2-3H2,1H3,(H,9,10,11)
InChIKey
HIDHZHFCKYPDIW-UHFFFAOYSA-N
Canonic Smiles
COCCNc1ncc(cn1)Br
Isomeric Smiles
c1(ncc(cn1)Br)NCCOC
Calculated Properties
JChem
Acid pKa
14.666536
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9227778
LogD (pH = 7.4)
0.92307293
Log P
0.92307675
Molar Refractivity
51.5284
Polarizability
18.855436
Polar Surface Area
47.04
Rotatable Bonds
4
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