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MAC13243 50mg

CAT: 0628-A21943-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21943-50Size:50 mg
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CAS Number
1071638-38-4

Chemical Information

Mac13243

an inhibitor of the periplasmic chaperone LolA

CAS Number1071638-38-4
PubChem CID2806781
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
Molecular FormulaC20H25Cl2N3O2S
Molecular Weight442.4
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity474
SMILES
COC1=C(C=C(C=C1)CCN2CNC(=NC2)SCC3=CC=C(C=C3)Cl)OC.Cl
InChI
InChI=1S/C20H24ClN3O2S.ClH/c1-25-18-8-5-15(11-19(18)26-2)9-10-24-13-22-20(23-14-24)27-12-16-3-6-17(21)7-4-16;/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,23);1H
InChIKey
VCJIDISBDZWDOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mac13243
CAS: 1071638-38-4
CID: 2806781
Formula: C20H25Cl2N3O2S
MW: 442.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass441.1044536
Monoisotopic Mass441.1044536
Topological Polar Surface Area71.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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