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116441-17-9 | Triphenodioxazine, 1-chloro-, 7-oxide
CAS No: 116441-17-9 Catalog No: AG000CIU MDL No:
Product Description
Catalog Number:
AG000CIU
Chemical Name:
Triphenodioxazine, 1-chloro-, 7-oxide
CAS Number:
116441-17-9
Molecular Formula:
C18H9ClN2O3
Molecular Weight:
336.7287
IUPAC Name:
1-chloro-7-oxido-[1,4]benzoxazino[2,3-b]phenoxazin-7-ium
InChI:
InChI=1S/C18H9ClN2O3/c19-10-4-3-7-15-18(10)20-11-8-17-13(9-16(11)24-15)21(22)12-5-1-2-6-14(12)23-17/h1-9H
InChI Key:
QYLGKIJYJYEFJA-UHFFFAOYSA-N
SMILES:
Clc1cccc2c1N=c1cc3Oc4ccccc4[N+](=c3cc1O2)[O-]
Properties
Complexity:
696
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.03g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.731g/mol
Monoisotopic Mass:
336.03g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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