Molecule

ID:28067

General Information
Structure
Molecular Formula
C₁₃H₁₈N₄S
Molecular Mass
262.37382
Exact Mass
262.1252176
Charge
0
InChI
InChI=1S/C13H18N4S/c1-4-17(5-2)11-8-6-10(7-9-11)12-14-15-13(18)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,18)
InChIKey
JGUIIWYUQLNIRQ-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1)c1nnc(n1C)S)CC
Isomeric Smiles
n1(c(nnc1S)c1ccc(N(CC)CC)cc1)C
Calculated Properties
JChem
Acid pKa
7.9614463
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6464288
LogD (pH = 7.4)
2.6397762
Log P
2.7418873
Molar Refractivity
90.6362
Polarizability
29.865078
Polar Surface Area
33.95
Rotatable Bonds
4
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