Geometry & MOs

Info

ID:	36415
PubChem CID:	8006213
Reduced:	N2S2O5C18H22 (1)
Stoich.:	A2B2C5D18E22 (1)
Weight, g/mol:	391.153206
ΔH_f, kcal/mol:	-163.18
Dipole, Da:	3.42
IP(EA), eV:	-8.93(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate

Drug info:

PubChemData

Smile

C1C[C@H](OC1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)CSC3=NC4=CC=CC=C4O3

DOS

IR

Vibrations