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141032-00-0 | 2H-1-Benzopyran-2-one, 4-hydroxy-7-nitro-3-(3-oxo-1-phenylbutyl)-
CAS No: 141032-00-0 Catalog No: AG001FS1 MDL No:
Product Description
Catalog Number:
AG001FS1
Chemical Name:
2H-1-Benzopyran-2-one, 4-hydroxy-7-nitro-3-(3-oxo-1-phenylbutyl)-
CAS Number:
141032-00-0
Molecular Formula:
C19H15NO6
Molecular Weight:
353.3255
IUPAC Name:
4-hydroxy-7-nitro-3-(3-oxo-1-phenylbutyl)chromen-2-one
InChI:
InChI=1S/C19H15NO6/c1-11(21)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(20(24)25)10-16(14)26-19(17)23/h2-8,10,15,22H,9H2,1H3
InChI Key:
UESMWTUYOCNCQA-UHFFFAOYSA-N
SMILES:
CC(=O)CC(c1c(=O)oc2c(c1O)ccc(c2)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.09g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
353.33g/mol
Monoisotopic Mass:
353.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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