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SPD-473 citrate 5mg

CAT: 0628-A12617-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A12617-5Size:5 mg
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CAS Number
161190-26-7

Chemical Information

SPD-473 citrate
CAS Number161190-26-7
PubChem CID70068198
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[3-(dimethylamino)propylsulfanyl]ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC23H31Cl2NO8S
Molecular Weight552.5
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity601
SMILES
CN(C)CCCSCC(=O)C1(CCC1)C2=CC(=C(C=C2)Cl)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C17H23Cl2NOS.C6H8O7/c1-20(2)9-4-10-22-12-16(21)17(7-3-8-17)13-5-6-14(18)15(19)11-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,11H,3-4,7-10,12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
NWEDOXGMRSZNHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SPD-473 citrate
CAS: 161190-26-7
CID: 70068198
Formula: C23H31Cl2NO8S
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass551.1147435
Monoisotopic Mass551.1147435
Topological Polar Surface Area178 Ų
Heavy Atom Count35
Formal Charge0
Complexity601
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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