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Cetraxate, Hydrochloride

CAT: 0024-sc-211059Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-211059Size:10 mg
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CAS Number
27724-96-5

Chemical Information

Cetraxate hydrochloride
CAS Number27724-96-5
PubChem CID34001
IUPAC Name3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid;hydrochloride
Molecular FormulaC17H24ClNO4
Molecular Weight341.8
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity369
SMILES
C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O.Cl
InChI
InChI=1S/C17H23NO4.ClH/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20;/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20);1H
InChIKey
USROQQUKEBHOFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cetraxate hydrochloride
CAS: 27724-96-5
CID: 34001
Formula: C17H24ClNO4
MW: 341.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass341.1393859
Monoisotopic Mass341.1393859
Topological Polar Surface Area89.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity369
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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