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921933-55-3 | 1,2,4-Benzotriazin-3-amine, 7-chloro-N-hexyl-, 1,4-dioxide
CAS No: 921933-55-3 Catalog No: AG006FTT MDL No:
Product Description
Catalog Number:
AG006FTT
Chemical Name:
1,2,4-Benzotriazin-3-amine, 7-chloro-N-hexyl-, 1,4-dioxide
CAS Number:
921933-55-3
Molecular Formula:
C13H17ClN4O2
Molecular Weight:
296.7527
IUPAC Name:
7-chloro-N-hexyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
InChI:
InChI=1S/C13H17ClN4O2/c1-2-3-4-5-8-15-13-16-18(20)12-9-10(14)6-7-11(12)17(13)19/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChI Key:
LFAJEZSLXWKJTL-UHFFFAOYSA-N
SMILES:
CCCCCCNc1n[n+]([O-])c2c([n+]1[O-])ccc(c2)Cl
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.104g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.755g/mol
Monoisotopic Mass:
296.104g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
75.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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