Geometry & MOs

Info

ID:	151113
PubChem CID:	53790811
Reduced:	SN7O7C36H45 (1)
Stoich.:	AB7C7D36E45 (1)
Weight, g/mol:	452.180818
ΔH_f, kcal/mol:	-222.48
Dipole, Da:	4.49
IP(EA), eV:	-8.3(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyanoethyl 3-acetyl-6-(4-azidobutyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N(C)C(=O)C2=C(C=C(C=C2)C3=C4C(=CC=C3)NC(=N4)NS(=O)(=O)C)OCNC=O)OCCCCCC(=O)N5CCN(CC5)C

DOS

IR

Vibrations