Molecule

ID:116119

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀ClN₃S
Molecular Mass
297.8467
Exact Mass
297.10664634
Charge
0
InChI
InChI=1S/C14H20ClN3S/c1-4-18(5-2)9-8-16-14-17-12-10(3)6-7-11(15)13(12)19-14/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKey
BDKFGCVJACHNTO-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNc1sc2c(n1)c(C)ccc2Cl)CC
Isomeric Smiles
c12c(nc(s1)NCCN(CC)CC)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
15.5347805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.83752424
LogD (pH = 7.4)
2.340474
Log P
4.1202264
Molar Refractivity
84.1581
Polarizability
32.970158
Polar Surface Area
28.16
Rotatable Bonds
6
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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