Molecule

ID:116361

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₄S
Molecular Mass
272.36864
Exact Mass
272.10956753
Charge
0
InChI
InChI=1S/C14H16N4S/c1-11-4-2-5-12-13(11)17-14(19-12)16-6-3-8-18-9-7-15-10-18/h2,4-5,7,9-10H,3,6,8H2,1H3,(H,16,17)
InChIKey
RVWKAYAQXDKUQJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(s2)NCCCn1cncc1
Isomeric Smiles
n1c(sc2c1c(ccc2)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.124218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.212391
LogD (pH = 7.4)
2.682072
Log P
2.750808
Molar Refractivity
78.6429
Polarizability
30.36234
Polar Surface Area
42.74
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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