Compound 70-352

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Basic information

CAS: 52079-42-2
Standard SMILES: [Cl-].[NH3+][C@@H]1CCCc2cc(O)c(O)cc2[C@@H]1O
InChIKey: KNFIYZQTIWQBNC-NINOIYOQSA-N
Molecular formula: C11H16ClNO3
Average molar mass: 245.7 g/mol
Monoisotopic mass: 245.0818711

Overview

structure

Names & identifiers

Preferred name: Compound 70-352
IUPAC: [(5S,6R)-2,3,5-trihydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]azanium chloride

Names & synonyms

Compound 70-35252079-42-2RefChem:127645cis-2,3-dihydroxy-6 amino-6,7,8,9-tetrahydro-5-H-benzocyclohepten-5-ol HClcis-2,3-Dihydroxy-6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol hydrochloridecis-6,7,8,9-Tetrahydro-6-amino-5H-benzocycloheptene-2,3,5-triol hyrochloridecis-2,3-Dihydroxy-6-amino-6,7,8,9-tetrahydro-5-H-benzocyclohepten-5-ol HCl[(5S,6R)-2,3,5-trihydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]azanium;chloride5H-Benzocycloheptene-2,3,5-triol, 6,7,8,9-tetrahydro-6-amino-, hydrochloride, cis-

Database identifiers

CAS: 52079-42-2
PubChem CID: 40220

Properties

Computed structural properties

Topological polar surface area: 88.3 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 224

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Compound notes

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