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26180-42-7 | Benzoic acid, m-(2-methyl-5-phenylpyrrol-1-yl)-, compd. with morpholine (1:1) (8CI)
CAS No: 26180-42-7 Catalog No: AG002S3R MDL No:
Product Description
Catalog Number:
AG002S3R
Chemical Name:
Benzoic acid, m-(2-methyl-5-phenylpyrrol-1-yl)-, compd. with morpholine (1:1) (8CI)
CAS Number:
26180-42-7
Molecular Formula:
C22H24N2O3
Molecular Weight:
364.4376
IUPAC Name:
3-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid;morpholine
InChI:
InChI=1S/C18H15NO2.C4H9NO/c1-13-10-11-17(14-6-3-2-4-7-14)19(13)16-9-5-8-15(12-16)18(20)21;1-3-6-4-2-5-1/h2-12H,1H3,(H,20,21);5H,1-4H2
InChI Key:
QNDVBAKEPQRCKI-UHFFFAOYSA-N
SMILES:
O1CCNCC1.OC(=O)c1cccc(c1)n1c(C)ccc1c1ccccc1
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.179g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
364.445g/mol
Monoisotopic Mass:
364.179g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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