Geometry & MOs

Info

ID:	309533
PubChem CID:	126547153
Reduced:	S2N8O14C70H79 (1)
Stoich.:	A2B8C14D70E79 (1)
Weight, g/mol:	165.15175
ΔH_f, kcal/mol:	-322.11
Dipole, Da:	19.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879673
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-butan-2-yl]-3-propan-2-yl-1H-pyrrole

Drug info:

Smile

CCN1C2=CC(=C(C=C2C(=O)C(=N1)C[N+]3(CCCC3)CC4=C(N5C([C@@H](C5=O)NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C6=CSC(=N6)NC(=O)OC(C)(C)C)SC4)C(=O)OC(C7=CC=CC=C7)C8=CC=CC=C8)OCC9=CC=C(C=C9)OC)OCC1=CC=C(C=C1)OC

DOS

IR

Vibrations