Geometry & MOs

Info

ID:	12123
PubChem CID:	130996
Reduced:	SN5O5C24H29 (1)
Stoich.:	AB5C5D24E29 (1)
Weight, g/mol:	499.18894
ΔH_f, kcal/mol:	-74.76
Dipole, Da:	11.69
IP(EA), eV:	-8.83(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate

Drug info:

PubChemData

Smile

COC(=O)[C@H](CC1=CN(C2=CC=CC=C21)SC3=CC=CC=C3[N+](=O)[O-])NC(=O)[C@H](CCCCN)N

DOS

IR

Vibrations