Geometry & MOs

Info

ID:	132901
PubChem CID:	51443776
Reduced:	N3O3C33H56 (1)
Stoich.:	A3B3C33D56 (1)
Weight, g/mol:	314.163043
ΔH_f, kcal/mol:	-181.71
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753238
Charge, e:	0

Chem-info

IUPAC name:

cyclopropyl-[4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)CCCNC2CC3C(C4C2C(=O)C5CCCCC5C4=O)NC6CCC(CC6O3)C(C)(C)C

DOS

IR

Vibrations