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122761-89-1 | Pyrano[4,3-b]indole-4-acetic acid, 4,6-diethyl-1,3,4,5-tetrahydro-
CAS No: 122761-89-1 Catalog No: AG000JFP MDL No:
Product Description
Catalog Number:
AG000JFP
Chemical Name:
Pyrano[4,3-b]indole-4-acetic acid, 4,6-diethyl-1,3,4,5-tetrahydro-
CAS Number:
122761-89-1
Molecular Formula:
C17H21NO3
Molecular Weight:
287.3535
IUPAC Name:
2-(4,6-diethyl-3,5-dihydro-1H-pyrano[4,3-b]indol-4-yl)acetic acid
InChI:
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-9-21-10-17(4-2,8-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
InChI Key:
BXQOGOIRHCLAAK-UHFFFAOYSA-N
SMILES:
CCC1(COCc2c1[nH]c1c2cccc1CC)CC(=O)O
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.152g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
287.359g/mol
Monoisotopic Mass:
287.152g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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