Molecule

ID:6206

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClN₃S
Molecular Mass
321.8681
Exact Mass
321.10664634
Charge
0
InChI
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
RCSLUNOLLUVOOG-NSHDSACASA-N
Canonic Smiles
CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(=S)[nH]3)C
Isomeric Smiles
[nH]1c2c3n(c1=S)C[C@@H](N(Cc3cc(Cl)c2)CC=C(C)C)C
Calculated Properties
JChem
Acid pKa
8.106358
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1285572
LogD (pH = 7.4)
4.096259
Log P
4.0630703
Molar Refractivity
96.0171
Polarizability
36.133736
Polar Surface Area
18.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.22
LOG S
-4.01
Solubility (Water)
3.13e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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