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790254-21-6 | 1H-Indole-5-carboxylic acid, 7-nitro-3-propyl-, methyl ester
CAS No: 790254-21-6 Catalog No: AG0054H7 MDL No:
Product Description
Catalog Number:
AG0054H7
Chemical Name:
1H-Indole-5-carboxylic acid, 7-nitro-3-propyl-, methyl ester
CAS Number:
790254-21-6
Molecular Formula:
C13H14N2O4
Molecular Weight:
262.2613
IUPAC Name:
methyl 7-nitro-3-propyl-1H-indole-5-carboxylate
InChI:
InChI=1S/C13H14N2O4/c1-3-4-8-7-14-12-10(8)5-9(13(16)19-2)6-11(12)15(17)18/h5-7,14H,3-4H2,1-2H3
InChI Key:
BZSJFSXRRYQWOS-UHFFFAOYSA-N
SMILES:
CCCc1c[nH]c2c1cc(cc2[N+](=O)[O-])C(=O)OC
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.095g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.265g/mol
Monoisotopic Mass:
262.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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