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851722-06-0 | 3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
CAS No: 851722-06-0 Catalog No: AG019NYY MDL No:MFCD06382869
Product Description
Catalog Number:
AG019NYY
Chemical Name:
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
CAS Number:
851722-06-0
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
MDL Number:
MFCD06382869
IUPAC Name:
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
InChI:
InChI=1S/C13H14N2O3/c1-8-6-11(4-5-13(16)17)10(3)15(8)12-7-9(2)18-14-12/h4-7H,1-3H3,(H,16,17)
InChI Key:
KNWXGLFNPYEIDZ-UHFFFAOYSA-N
SMILES:
OC(=O)C=Cc1cc(n(c1C)c1noc(c1)C)C
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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