Geometry & MOs

Info

ID:	185873
PubChem CID:	77364203
Reduced:	N2S2O4C21H22 (1)
Stoich.:	A2B2C4D21E22 (1)
Weight, g/mol:	406.211724
ΔH_f, kcal/mol:	-91.04
Dipole, Da:	4.79
IP(EA), eV:	-9.55(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea

Drug info:

PubChemData

Smile

CCC(C)C(C1=CSC(=C1)C(=O)O)C2=NC=C(N2)C=C(CC3=CC=CS3)C(=O)O

DOS

IR

Vibrations