Molecule

ID:63001

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇ClN₂OS
Molecular Mass
308.82628
Exact Mass
308.07501185
Charge
0
InChI
InChI=1S/C15H16N2OS.ClH/c18-15-13(16-7-8-17-15)10-11-3-5-12(6-4-11)14-2-1-9-19-14;/h1-6,9,13,16H,7-8,10H2,(H,17,18);1H
InChIKey
ZRURTYWPWUIKMH-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCNC1Cc1ccc(cc1)c1cccs1.Cl
Isomeric Smiles
C1(=O)C(NCCN1)Cc1ccc(c2sccc2)cc1.Cl
Calculated Properties
JChem
Acid pKa
14.301872
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.82257885
LogD (pH = 7.4)
2.0734465
Log P
2.1797774
Molar Refractivity
76.6669
Polarizability
31.153122
Polar Surface Area
41.13
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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