Geometry & MOs

Info

ID:	416447
PubChem CID:	135089460
Reduced:	O3N5C23H33 (1)
Stoich.:	A3B5C23D33 (1)
Weight, g/mol:	354.194343
ΔH_f, kcal/mol:	-96.85
Dipole, Da:	9.77
IP(EA), eV:	-7.88(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(hydroxymethyl)-7-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-(1-benzoxepin-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(N=CN1)CN(CCN(C)C)C(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)OC(C)C

DOS

IR

Vibrations