Molecule

ID:71891

General Information
Structure
Molecular Formula
C₇H₁₅N₅S
Molecular Mass
201.2925
Exact Mass
201.10481651
Charge
0
InChI
InChI=1S/C7H15N5S/c1-3-11(4-2)5-6-9-10-7(13)12(6)8/h3-5,8H2,1-2H3,(H,10,13)
InChIKey
XZBMUMADBWRQSD-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1nnc(n1N)S)CC
Isomeric Smiles
n1(c(nnc1CN(CC)CC)S)N
Calculated Properties
JChem
Acid pKa
7.8493447
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6363292
LogD (pH = 7.4)
-0.74902123
Log P
-0.747553
Molar Refractivity
59.9738
Polarizability
21.20811
Polar Surface Area
59.97
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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