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192803-70-6 | 4-OXAZOLEACETONITRILE, 4,5-DIHYDRO-2-METHYL-5-PHENYL-, (4S,5S)-
CAS No: 192803-70-6 Catalog No: AG002GCD MDL No:
Product Description
Catalog Number:
AG002GCD
Chemical Name:
4-OXAZOLEACETONITRILE, 4,5-DIHYDRO-2-METHYL-5-PHENYL-, (4S,5S)-
CAS Number:
192803-70-6
Molecular Formula:
C12H12N2O
Molecular Weight:
200.2365
IUPAC Name:
2-[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]acetonitrile
InChI:
InChI=1S/C12H12N2O/c1-9-14-11(7-8-13)12(15-9)10-5-3-2-4-6-10/h2-6,11-12H,7H2,1H3/t11-,12-/m0/s1
InChI Key:
HUBUPFAHUCAZGO-RYUDHWBXSA-N
SMILES:
N#CC[C@@H]1N=C(O[C@H]1c1ccccc1)C
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
200.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.241g/mol
Monoisotopic Mass:
200.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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