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19893-67-5 | 4-Penten-1-ol, 5-(1H-indol-3-yl)-4-nitro-, 1-acetate
CAS No: 19893-67-5 Catalog No: AG002BTL MDL No:
Product Description
Catalog Number:
AG002BTL
Chemical Name:
4-Penten-1-ol, 5-(1H-indol-3-yl)-4-nitro-, 1-acetate
CAS Number:
19893-67-5
Molecular Formula:
C15H16N2O4
Molecular Weight:
288.2985
IUPAC Name:
[5-(1H-indol-3-yl)-4-nitropent-4-enyl] acetate
InChI:
InChI=1S/C15H16N2O4/c1-11(18)21-8-4-5-13(17(19)20)9-12-10-16-15-7-3-2-6-14(12)15/h2-3,6-7,9-10,16H,4-5,8H2,1H3
InChI Key:
KKHQNMJEDHUHCX-UHFFFAOYSA-N
SMILES:
CC(=O)OCCCC(=Cc1c[nH]c2c1cccc2)[N+](=O)[O-]
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.111g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
288.303g/mol
Monoisotopic Mass:
288.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
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