Geometry & MOs

Info

ID:	219738
PubChem CID:	85164720
Reduced:	S2N3O3C15H16 (1)
Stoich.:	A2B3C3D15E16 (1)
Weight, g/mol:	577.217263
ΔH_f, kcal/mol:	-35.89
Dipole, Da:	3.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854596
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-[(4-carbamimidoylbenzoyl)amino]-3-(4-prop-2-ynoxyphenyl)propanoyl]-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]acetic acid

Drug info:

PubChemData

Smile

C[N+]1=CC=CC=C1SC=CC2=C(N3C(C(C3=O)N)SC2)C(=O)O

DOS

IR

Vibrations