Geometry & MOs

Info

ID:	219031
PubChem CID:	85090390
Reduced:	S2O5N7C23H24 (1)
Stoich.:	A2B5C7D23E24 (1)
Weight, g/mol:	541.173451
ΔH_f, kcal/mol:	-79.23
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.824796
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoate

Drug info:

PubChemData

Smile

C1C[N+]2=C(C(C(=O)N(C2=O)CCCNC(=O)CSC3=NC=NC4=C3C=NN4)C5=CC=CC=C5)S(=O)(=O)C1

DOS

IR

Vibrations