Geometry & MOs

Info

ID:	147196
PubChem CID:	53786850
Reduced:	SN5O5H17C18 (1)
Stoich.:	AB5C5D17E18 (1)
Weight, g/mol:	530.335587
ΔH_f, kcal/mol:	-31.46
Dipole, Da:	5.04
IP(EA), eV:	-9.16(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-bis(4-cyclohexyl-6-isocyanatohexyl)but-2-enedioic acid

Drug info:

PubChemData

Smile

CC1C=C(N2[C@@H](S1)C(C2=O)NC(=O)C(=NOCC#C)C3=NC(=CC=C3)N)C(=O)O

DOS

IR

Vibrations