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18852-14-7 | 1H-1,3,4-Benzotriazepine-2,5-dione, 3,4-dihydro-
CAS No: 18852-14-7 Catalog No: AG002GYL MDL No:
Product Description
Catalog Number:
AG002GYL
Chemical Name:
1H-1,3,4-Benzotriazepine-2,5-dione, 3,4-dihydro-
CAS Number:
18852-14-7
Molecular Formula:
C8H7N3O2
Molecular Weight:
177.1601
IUPAC Name:
3,4-dihydro-1H-1,3,4-benzotriazepine-2,5-dione
InChI:
InChI=1S/C8H7N3O2/c12-7-5-3-1-2-4-6(5)9-8(13)11-10-7/h1-4H,(H,10,12)(H2,9,11,13)
InChI Key:
CVZWVWUMINKTDA-UHFFFAOYSA-N
SMILES:
O=c1[nH][nH]c(=O)c2c([nH]1)cccc2
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.054g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
177.163g/mol
Monoisotopic Mass:
177.054g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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