Geometry & MOs

Info

ID:	44437
PubChem CID:	10503586
Reduced:	BrSN2O2C21H23 (1)
Stoich.:	ABC2D2E21F23 (1)
Weight, g/mol:	447.139013
ΔH_f, kcal/mol:	0.89
Dipole, Da:	1.46
IP(EA), eV:	-9.1(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2,4-dinitroanilino]-3-(2-methoxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)C(C2=C(C=C(C=C2)OCC3=NC4=CC=CC=C4S3)Br)ON

DOS

IR

Vibrations