Geometry & MOs

Info

ID:	426194
PubChem CID:	135142362
Reduced:	ClO2N6C20H21 (1)
Stoich.:	AB2C6D20E21 (1)
Weight, g/mol:	403.202655
ΔH_f, kcal/mol:	32.33
Dipole, Da:	5.36
IP(EA), eV:	-9.49(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate

Drug info:

PubChemData

Smile

CC(C)C1COC(=N1)C2=C3CN4C(=NN=C4C5=C(N3C=N2)C=CC(=C5)Cl)COC

DOS

IR

Vibrations