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80916-85-4 | 8-(2-(2-METHYLPROPOXY)ETHOXY)-3-(1H-TETRAZOL-5-YL)COUMARIN
CAS No: 80916-85-4 Catalog No: AG005HW1 MDL No:
Product Description
Catalog Number:
AG005HW1
Chemical Name:
8-(2-(2-METHYLPROPOXY)ETHOXY)-3-(1H-TETRAZOL-5-YL)COUMARIN
CAS Number:
80916-85-4
Molecular Formula:
C16H18N4O4
Molecular Weight:
330.3385
IUPAC Name:
8-[2-(2-methylpropoxy)ethoxy]-3-(2H-tetrazol-5-yl)chromen-2-one
InChI:
InChI=1S/C16H18N4O4/c1-10(2)9-22-6-7-23-13-5-3-4-11-8-12(15-17-19-20-18-15)16(21)24-14(11)13/h3-5,8,10H,6-7,9H2,1-2H3,(H,17,18,19,20)
InChI Key:
IKRFXOLDWNDWIQ-UHFFFAOYSA-N
SMILES:
CC(COCCOc1cccc2c1oc(=O)c(c2)c1nnn[nH]1)C
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.133g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.344g/mol
Monoisotopic Mass:
330.133g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
99.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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