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188990-17-2 | 3-Benzazocine-2-carboxylic acid, 1,2,3,4,5,6-hexahydro-, hydrochloride (1:1)
CAS No: 188990-17-2 Catalog No: AG002HNN MDL No:
Product Description
Catalog Number:
AG002HNN
Chemical Name:
3-Benzazocine-2-carboxylic acid, 1,2,3,4,5,6-hexahydro-, hydrochloride (1:1)
CAS Number:
188990-17-2
Molecular Formula:
C12H16ClNO2
Molecular Weight:
241.7139
IUPAC Name:
1,2,3,4,5,6-hexahydro-3-benzazocine-2-carboxylic acid;hydrochloride
InChI:
InChI=1S/C12H15NO2.ClH/c14-12(15)11-8-10-5-2-1-4-9(10)6-3-7-13-11;/h1-2,4-5,11,13H,3,6-8H2,(H,14,15);1H
InChI Key:
WTRLVCRTGGOVTD-UHFFFAOYSA-N
SMILES:
OC(=O)C1NCCCc2c(C1)cccc2.Cl
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.087g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
241.715g/mol
Monoisotopic Mass:
241.087g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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