Molecule

ID:30541

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-7-3-4-9(5-8(7)2)10-6-11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)
InChIKey
ADUYXLFYSLLVDA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1C)c1n[nH]c(c1)N
Isomeric Smiles
c1c(n[nH]c1N)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
14.32776
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5924258
LogD (pH = 7.4)
2.5976462
Log P
2.5977132
Molar Refractivity
58.5457
Polarizability
22.791828
Polar Surface Area
54.7
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
暂无数据
点击上传数据
References
Bioactivity
Navigation