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181023-08-5 | 5-Isoxazoleacetic acid, 3-(4-cyanophenyl)-4,5-dihydro-, (5R)-
CAS No: 181023-08-5 Catalog No: AG0022M5 MDL No:
Product Description
Catalog Number:
AG0022M5
Chemical Name:
5-Isoxazoleacetic acid, 3-(4-cyanophenyl)-4,5-dihydro-, (5R)-
CAS Number:
181023-08-5
Molecular Formula:
C12H10N2O3
Molecular Weight:
230.2194
IUPAC Name:
2-[(5R)-3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
InChI:
InChI=1S/C12H10N2O3/c13-7-8-1-3-9(4-2-8)11-5-10(17-14-11)6-12(15)16/h1-4,10H,5-6H2,(H,15,16)/t10-/m1/s1
InChI Key:
PYWIXAFLBXHNLS-SNVBAGLBSA-N
SMILES:
N#Cc1ccc(cc1)C1=NO[C@H](C1)CC(=O)O
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
230.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.223g/mol
Monoisotopic Mass:
230.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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