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6-Methoxybenzo(a)pyrene,BENZO(a)PYRENE, 6-METHOXY-,BRN 2468269,LS-4003

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摘 要:6-Methoxybenzo(a)pyrene,BENZO(a)PYRENE, 6-METHOXY-,BRN 2468269,LS-40032,3-06-00-03810 (Beilstein Handbook Reference),52351-96-9, 6-methoxybenzo[b]pyrene,Canonical SMILES: COC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51,InChI: InChI=1/C21H14O/c1-22-21-17
[Synonyms]
6-Methoxybenzo(a)pyrene
BENZO(a)PYRENE, 6-METHOXY-
BRN 2468269
LS-40032
3-06-00-03810 (Beilstein Handbook Reference)
52351-96-9

[Structure]
6-Methoxybenzo(a)pyrene,BENZO(a)PYRENE, 6-METHOXY-,BRN 2468269,LS-4003

[ Properties Computed from Structure]
Molecular Weight282.33526 [g/mol]
Molecular FormulaC21H14O
XLogP6.3
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count1
Exact Mass282.104465
MonoIsotopic Mass282.104465
Topological Polar Surface Area9.2
Heavy Atom Count22
Formal Charge0
Complexity418
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-methoxybenzo[b]pyrene
Canonical SMILES: COC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51
InChI: InChI=1/C21H14O/c1-22-21-17-8-3-2-7-15(17)16-11-9-13-5-4-6-14-10-12-18
(21)20(16)19(13)14/h2-12H,1H3

 
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