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1195256-01-9 | 1H-Azepine-1,4-dicarboxylic acid, hexahydro-, 1-(phenylmethyl) ester
CAS No: 1195256-01-9 Catalog No: AG000IXG MDL No:MFCD16658690
Product Description
Catalog Number:
AG000IXG
Chemical Name:
1H-Azepine-1,4-dicarboxylic acid, hexahydro-, 1-(phenylmethyl) ester
CAS Number:
1195256-01-9
Molecular Formula:
C15H18NO4-
Molecular Weight:
276.3077
MDL Number:
MFCD16658690
IUPAC Name:
1-phenylmethoxycarbonylazepane-4-carboxylic acid
InChI:
InChI=1S/C15H19NO4/c17-14(18)13-7-4-9-16(10-8-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,18)
InChI Key:
JLWCNEUUHMLQAZ-UHFFFAOYSA-N
SMILES:
O=C(N1CCCC(CC1)C(=O)[O-])OCc1ccccc1
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.32g/mol
Monoisotopic Mass:
277.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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