Molecule

ID:78030

General Information
Structure
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c1-5-2-3-10-7(9)6(5)4-8/h2-3H,1H3,(H2,9,10)
InChIKey
CHFXOUQUTBGLJY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)ccnc1N
Isomeric Smiles
Nc1c(c(ccn1)C)C#N
Calculated Properties
JChem
Acid pKa
19.812292
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.86939913
LogD (pH = 7.4)
0.8903484
Log P
0.89062256
Molar Refractivity
39.6778
Polarizability
14.166106
Polar Surface Area
62.7
Rotatable Bonds
0
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