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84940-28-3 | 1-PHENYL-3,4,5,6-TETRAHYDRO-1H-2,5-BENZOXAZOCINE-5-CARBONITRILE
CAS No: 84940-28-3 Catalog No: AG00530Q MDL No:
Product Description
Catalog Number:
AG00530Q
Chemical Name:
1-PHENYL-3,4,5,6-TETRAHYDRO-1H-2,5-BENZOXAZOCINE-5-CARBONITRILE
CAS Number:
84940-28-3
Molecular Formula:
C17H16N2O
Molecular Weight:
264.3217
IUPAC Name:
1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile
InChI:
InChI=1S/C17H16N2O/c18-13-19-10-11-20-17(14-6-2-1-3-7-14)16-9-5-4-8-15(16)12-19/h1-9,17H,10-12H2
InChI Key:
QVNMALVESUWGGZ-UHFFFAOYSA-N
SMILES:
N#CN1CCOC(c2c(C1)cccc2)c1ccccc1
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
264.328g/mol
Monoisotopic Mass:
264.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
36.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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