Molecule

ID:118318

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃S
Molecular Mass
225.35366
Exact Mass
225.12996862
Charge
0
InChI
InChI=1S/C11H19N3S/c1-13-3-5-14(6-4-13)11(8-12)10-2-7-15-9-10/h2,7,9,11H,3-6,8,12H2,1H3
InChIKey
WZXAOQYQMPUAPD-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cscc1)N1CCN(CC1)C
Isomeric Smiles
N1(C(c2cscc2)CN)CCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.3334208
LogD (pH = 7.4)
-1.2239401
Log P
0.8049874
Molar Refractivity
65.3766
Polarizability
25.716045
Polar Surface Area
32.5
Rotatable Bonds
3
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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