Geometry & MOs

Info

ID:	188406
PubChem CID:	77712169
Reduced:	ClS2N3O4H16C19 (1)
Stoich.:	AB2C3D4E16F19 (1)
Weight, g/mol:	408.208279
ΔH_f, kcal/mol:	-0.63
Dipole, Da:	3.71
IP(EA), eV:	-8.38(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;N-(2-methylpropyl)-N-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C2=CC=C(O2)C=C3CON(C(=N)S3)C4=NC=CS4)OC)Cl

DOS

IR

Vibrations