Molecule
ID:58280
General Information
Molecular Formula
C₇H₁₁N₃
Molecular Mass
137.18234
Exact Mass
137.09529737
Charge
0
InChI
InChI=1S/C7H11N3/c1-2-4-6(3-1)7-8-5-9-10-7/h5-6H,1-4H2,(H,8,9,10)
InChIKey
ZINKSVIPXHPJIU-UHFFFAOYSA-N
Canonic Smiles
C1CCC(C1)c1n[nH]cn1
Isomeric Smiles
n1c(n[nH]c1)C1CCCC1
Calculated Properties
JChem
Acid pKa
11.964381
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6751304
LogD (pH = 7.4)
1.6728685
Log P
1.6753817
Molar Refractivity
40.1451
Polarizability
14.656859
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...