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1261268-86-3 | Benzoic acid, 4-(5-amino-4-cyano-2-furanyl)-, methyl ester
CAS No: 1261268-86-3 Catalog No: AG000RP5 MDL No:MFCD18375287
Product Description
Catalog Number:
AG000RP5
Chemical Name:
Benzoic acid, 4-(5-amino-4-cyano-2-furanyl)-, methyl ester
CAS Number:
1261268-86-3
Molecular Formula:
C13H10N2O3
Molecular Weight:
242.2301
MDL Number:
MFCD18375287
IUPAC Name:
methyl 4-(5-amino-4-cyanofuran-2-yl)benzoate
InChI:
InChI=1S/C13H10N2O3/c1-17-13(16)9-4-2-8(3-5-9)11-6-10(7-14)12(15)18-11/h2-6H,15H2,1H3
InChI Key:
MVHRJFHOJLXCQU-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1oc(c(c1)C#N)N
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.069g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.234g/mol
Monoisotopic Mass:
242.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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