Molecule

ID:14840

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂S
Molecular Mass
251.30482
Exact Mass
251.07284767
Charge
0
InChI
InChI=1S/C11H13N3O2S/c1-7(10-13-14-11(12)17-10)16-9-5-3-8(15-2)4-6-9/h3-7H,1-2H3,(H2,12,14)
InChIKey
URBXOLLFWDVJFF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OC(c1nnc(s1)N)C
Isomeric Smiles
c1(C(Oc2ccc(cc2)OC)C)nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.083447
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6546756
LogD (pH = 7.4)
1.6546772
Log P
1.6546773
Molar Refractivity
66.9228
Polarizability
24.895247
Polar Surface Area
70.26
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