Molecule

ID:75377

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂OS
Molecular Mass
170.2321
Exact Mass
170.05138395
Charge
0
InChI
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKey
KNAHARQHSZJURB-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(O)nc(n1)S
Isomeric Smiles
n1c(nc(cc1CCC)O)S
Calculated Properties
JChem
Acid pKa
9.169617
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.389004
LogD (pH = 7.4)
2.382052
Log P
2.3890955
Molar Refractivity
46.7919
Polarizability
17.674744
Polar Surface Area
46.01
Rotatable Bonds
2
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