Geometry & MOs

Info

ID:	176943
PubChem CID:	76115337
Reduced:	N5O5C21H24 (1)
Stoich.:	A5B5C21D24 (1)
Weight, g/mol:	469.319209
ΔH_f, kcal/mol:	-149.0
Dipole, Da:	5.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.325073
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)C)C=CC3=CC(=CC=C3)NC(=O)CCCC(=O)O

DOS

IR

Vibrations