Geometry & MOs

Info

ID:	140184
PubChem CID:	52659344
Reduced:	ClSN3O4H22C23 (1)
Stoich.:	ABC3D4E22F23 (1)
Weight, g/mol:	522.15046
ΔH_f, kcal/mol:	-107.76
Dipole, Da:	10.21
IP(EA), eV:	-8.24(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[5-[[2-(4-bromophenoxy)acetyl]amino]-6-methylbenzotriazol-2-yl]-3-methylphenyl]-diethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CS[C@@H](C)C(=O)NC2=C(C=C(C=C2)Cl)NC(=O)C3=CC=CO3

DOS

IR

Vibrations