Molecule

ID:118187

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃OS
Molecular Mass
279.40104
Exact Mass
279.14053331
Charge
0
InChI
InChI=1S/C14H21N3OS/c1-4-17(5-2)9-8-15-14-16-12-7-6-11(18-3)10-13(12)19-14/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKey
FQAIQFILYBVHRH-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNc1nc2c(s1)cc(cc2)OC)CC
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)NCCN(CC)CC
Calculated Properties
JChem
Acid pKa
15.189499
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.43230397
LogD (pH = 7.4)
1.079766
Log P
2.845089
Molar Refractivity
80.7753
Polarizability
31.838942
Polar Surface Area
37.39
Rotatable Bonds
7
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