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1141669-59-1 | 1,4-Oxazepine-2-carboxylic acid, hexahydro-4-(phenylmethyl)-
CAS No: 1141669-59-1 Catalog No: AG000APQ MDL No:MFCD11656814
Product Description
Catalog Number:
AG000APQ
Chemical Name:
1,4-Oxazepine-2-carboxylic acid, hexahydro-4-(phenylmethyl)-
CAS Number:
1141669-59-1
Molecular Formula:
C13H17NO3
Molecular Weight:
235.2790
MDL Number:
MFCD11656814
IUPAC Name:
4-benzyl-1,4-oxazepane-2-carboxylic acid
InChI:
InChI=1S/C13H17NO3/c15-13(16)12-10-14(7-4-8-17-12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChI Key:
QMPCKMUMSFXJQD-UHFFFAOYSA-N
SMILES:
OC(=O)C1OCCCN(C1)Cc1ccccc1
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.283g/mol
Monoisotopic Mass:
235.121g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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