Geometry & MOs

Info

ID:	133402
PubChem CID:	51521266
Reduced:	ON3H16C22 (1)
Stoich.:	AB3C16D22 (1)
Weight, g/mol:	391.077282
ΔH_f, kcal/mol:	75.26
Dipole, Da:	2.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.031197
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-(1H-indol-3-yl)-2-[[2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NNC2=C3C(=[NH+]C2=O)C=CC4=CC5=CC=CC=C5C=C43

DOS

IR

Vibrations