Molecule

ID:59105

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃OS
Molecular Mass
187.26262
Exact Mass
187.07793305
Charge
0
InChI
InChI=1S/C7H13N3OS/c1-3-4-11-5(2)6-9-10-7(8)12-6/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKey
MTAVIBBZGKMHLR-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(s1)N)OCCC
Isomeric Smiles
s1c(nnc1N)C(OCCC)C
Calculated Properties
JChem
Acid pKa
14.084881
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0006521
LogD (pH = 7.4)
1.0006536
Log P
1.0006537
Molar Refractivity
50.2235
Polarizability
18.338894
Polar Surface Area
61.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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