Molecule

ID:44123

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄OS
Molecular Mass
278.37322
Exact Mass
278.12013222
Charge
0
InChI
InChI=1S/C13H18N4OS/c18-8-7-16-3-5-17(6-4-16)10-11-1-2-12-13(9-11)15-19-14-12/h1-2,9,18H,3-8,10H2
InChIKey
MKZDAOJIGCCQBX-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)Cc1ccc2c(c1)nsn2
Isomeric Smiles
c12c(nsn1)ccc(c2)CN1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1388825
LogD (pH = 7.4)
0.60829
Log P
1.2152892
Molar Refractivity
77.4255
Polarizability
30.620678
Polar Surface Area
52.49
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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