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144605-96-9 | 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-6-nitro-2-nitroso-, methyl ester
CAS No: 144605-96-9 Catalog No: AG001JU1 MDL No:
Product Description
Catalog Number:
AG001JU1
Chemical Name:
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-6-nitro-2-nitroso-, methyl ester
CAS Number:
144605-96-9
Molecular Formula:
C14H14N4O5
Molecular Weight:
318.2848
IUPAC Name:
methyl 1-methyl-6-nitro-2-nitroso-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
InChI:
InChI=1S/C14H14N4O5/c1-7-13-10(6-12(14(19)23-2)17(7)16-20)9-5-8(18(21)22)3-4-11(9)15-13/h3-5,7,12,15H,6H2,1-2H3
InChI Key:
IKTLBDPHWJHKRH-UHFFFAOYSA-N
SMILES:
O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.096g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.289g/mol
Monoisotopic Mass:
318.096g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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