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89044-82-6 | 5H-1,4-Diazepin-5-one, 4-ethylhexahydro-7-phenyl-
CAS No: 89044-82-6 Catalog No: AG004222 MDL No:
Product Description
Catalog Number:
AG004222
Chemical Name:
5H-1,4-Diazepin-5-one, 4-ethylhexahydro-7-phenyl-
CAS Number:
89044-82-6
Molecular Formula:
C13H18N2O
Molecular Weight:
218.2948
IUPAC Name:
4-ethyl-7-phenyl-1,4-diazepan-5-one
InChI:
InChI=1S/C13H18N2O/c1-2-15-9-8-14-12(10-13(15)16)11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChI Key:
RYOYREYWPZATMA-UHFFFAOYSA-N
SMILES:
CCN1CCNC(CC1=O)c1ccccc1
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.142g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.3g/mol
Monoisotopic Mass:
218.142g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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