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159903-66-9 | 1H-1,5-Benzodiazonine-6-carboxylic acid, 3-[(3,4-dihydroxyphenyl)methyl]-4,5,6,7-tetrahydro-4-oxo-, (+)-
CAS No: 159903-66-9 Catalog No: AG001RHZ MDL No:
Product Description
Catalog Number:
AG001RHZ
Chemical Name:
1H-1,5-Benzodiazonine-6-carboxylic acid, 3-[(3,4-dihydroxyphenyl)methyl]-4,5,6,7-tetrahydro-4-oxo-, (+)-
CAS Number:
159903-66-9
Molecular Formula:
C19H18N2O5
Molecular Weight:
354.3566
IUPAC Name:
3-[(3,4-dihydroxyphenyl)methyl]-4-oxo-1,5,6,7-tetrahydro-1,5-benzodiazonine-6-carboxylic acid
InChI:
InChI=1S/C19H18N2O5/c22-16-6-5-11(8-17(16)23)7-13-10-20-14-4-2-1-3-12(14)9-15(19(25)26)21-18(13)24/h1-6,8,10,15,20,22-23H,7,9H2,(H,21,24)(H,25,26)
InChI Key:
LNYMOKVIVBHJEW-UHFFFAOYSA-N
SMILES:
OC(=O)C1NC(=O)C(=CNc2c(C1)cccc2)Cc1ccc(c(c1)O)O
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.122g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
354.362g/mol
Monoisotopic Mass:
354.122g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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