Molecule

ID:38227

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₃S
Molecular Mass
317.79174
Exact Mass
317.06009007
Charge
0
InChI
InChI=1S/C12H15N3O3S.ClH/c16-11-15(8-12(17)3-5-13-6-4-12)14-10(18-11)9-2-1-7-19-9;/h1-2,7,13,17H,3-6,8H2;1H
InChIKey
CEJOAQXDTOHUHZ-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(nn1CC1(O)CCNCC1)c1cccs1.Cl
Isomeric Smiles
c1(oc(=O)n(n1)CC1(CCNCC1)O)c1sccc1.Cl
Calculated Properties
JChem
Acid pKa
14.2389
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.521802
LogD (pH = 7.4)
-1.5862052
Log P
0.6755923
Molar Refractivity
70.0112
Polarizability
27.125435
Polar Surface Area
74.16
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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