Molecule

ID:82944

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c8-3-6-4-9-10-7(6)5-1-2-5/h4-5H,1-2H2,(H,9,10)
InChIKey
JPWNYKMOMGTBJE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn[nH]c1C1CC1
Isomeric Smiles
n1cc(c(C2CC2)[nH]1)C#N
Calculated Properties
JChem
Acid pKa
12.588421
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7568136
LogD (pH = 7.4)
0.75685334
Log P
0.7568566
Molar Refractivity
37.8101
Polarizability
13.696078
Polar Surface Area
52.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
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