Geometry & MOs

Info

ID:	37654
PubChem CID:	8022863
Reduced:	SN2O6H18C19 (1)
Stoich.:	AB2C6D18E19 (1)
Weight, g/mol:	398.15902
ΔH_f, kcal/mol:	-171.97
Dipole, Da:	2.76
IP(EA), eV:	-8.88(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide

Drug info:

PubChemData

Smile

C1[C@@H]([C@@H]2CO[C@@H](C1=O)O2)N3C4=CC=CC=C4N(C3=S)[C@H]5CC(=O)[C@@H]6OC[C@@H]5O6

DOS

IR

Vibrations