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76239-33-3 | 8-(HEPTYLOXY)-3-(1H-TETRAZOL-5-YL)-2H-1-BENZOPYRAN-2-ONE
CAS No: 76239-33-3 Catalog No: AG005EV0 MDL No:
Product Description
Catalog Number:
AG005EV0
Chemical Name:
8-(HEPTYLOXY)-3-(1H-TETRAZOL-5-YL)-2H-1-BENZOPYRAN-2-ONE
CAS Number:
76239-33-3
Molecular Formula:
C17H20N4O3
Molecular Weight:
328.3657
IUPAC Name:
8-heptoxy-3-(2H-tetrazol-5-yl)chromen-2-one
InChI:
InChI=1S/C17H20N4O3/c1-2-3-4-5-6-10-23-14-9-7-8-12-11-13(16-18-20-21-19-16)17(22)24-15(12)14/h7-9,11H,2-6,10H2,1H3,(H,18,19,20,21)
InChI Key:
CMELHFFEZFIORR-UHFFFAOYSA-N
SMILES:
CCCCCCCOc1cccc2c1oc(=O)c(c2)c1nnn[nH]1
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.154g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.372g/mol
Monoisotopic Mass:
328.154g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
90A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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