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889947-69-7 | 4-[3-(2-METHYLPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
CAS No: 889947-69-7 Catalog No: AG00466H MDL No:MFCD08133400
Product Description
Catalog Number:
AG00466H
Chemical Name:
4-[3-(2-METHYLPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
CAS Number:
889947-69-7
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
MDL Number:
MFCD08133400
IUPAC Name:
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
InChI:
InChI=1S/C13H14N2O3/c1-9-5-2-3-6-10(9)13-14-11(18-15-13)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChI Key:
KZSCBMYTAQFLFR-UHFFFAOYSA-N
SMILES:
OC(=O)CCCc1onc(n1)c1ccccc1C
Properties
Complexity:
285
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:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
76.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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