Geometry & MOs

Info

ID:	320752
PubChem CID:	126663187
Reduced:	N7O15C61H105 (1)
Stoich.:	A7B15C61D105 (1)
Weight, g/mol:	245.141579
ΔH_f, kcal/mol:	-760.43
Dipole, Da:	6.21
IP(EA), eV:	-8.82(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butanoyl-9-methyl-3,4-dihydro-2H-1-benzazepin-5-one

Drug info:

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCCCOC(=O)C(C)NC(=O)CCCC(=O)OCC(OC)OC(CC(C)(C)C)CO)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

DOS

IR

Vibrations