Geometry & MOs

Info

ID:	53617
PubChem CID:	14717172
Reduced:	KN2S3O5H17C20 (1)
Stoich.:	AB2C3D5E17F20 (1)
Weight, g/mol:	939.44684
ΔH_f, kcal/mol:	-173.09
Dipole, Da:	6.6
IP(EA), eV:	-8.17(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dodecyl 4-chloro-3-[[3-(2-chloro-5-dodecoxycarbonylanilino)-3-oxo-2-(7-phenylbenzotriazol-1-yl)propanoyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)/C(=C\3/N(C4=CC=CC=C4O3)CCCS(=O)(=O)[O-])/SC2=S.[K+]

DOS

IR

Vibrations