Geometry & MOs

Info

ID:	414038
PubChem CID:	135086991
Reduced:	PSeN4O14C62H62 (1)
Stoich.:	ABC4D14E62F62 (1)
Weight, g/mol:	316.134065
ΔH_f, kcal/mol:	-389.76
Dipole, Da:	10.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767095
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[diphenyl-(propan-2-ylamino)-lambda5-phosphanylidene]carbamate

Drug info:

Smile

CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=[Se])OC3CC(OC3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=C(C(=O)NC7=O)C)OC(C8=CC=CC=C8)(C9=CC=C(C=C9)OC)C1=CC=C(C=C1)OC

DOS

IR

Vibrations