Molecule

ID:19345

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃S
Molecular Mass
225.35366
Exact Mass
225.12996862
Charge
0
InChI
InChI=1S/C11H19N3S/c1-13-4-6-14(7-5-13)10(9-12)11-3-2-8-15-11/h2-3,8,10H,4-7,9,12H2,1H3
InChIKey
QHKYTFGXTUYNGA-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cccs1)N1CCN(CC1)C
Isomeric Smiles
N1(C(c2sccc2)CN)CCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.9198027
LogD (pH = 7.4)
-0.8549822
Log P
0.9374268
Molar Refractivity
65.1607
Polarizability
25.719114
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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