Geometry & MOs

Info

ID:	327864
PubChem CID:	126691180
Reduced:	NP3O6C17H38 (1)
Stoich.:	AB3C6D17E38 (1)
Weight, g/mol:	459.22704
ΔH_f, kcal/mol:	-482.77
Dipole, Da:	4.49
IP(EA), eV:	-8.37(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-amino-2-[N'-[4-(but-2-ynoylamino)cyclohexyl]carbamimidoyl]-3-(4-phenoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCP1(=O)OP(=O)(OP(=O)(O1)C(CC)CC(C)N(CC)C(C)C)CCC

DOS

IR

Vibrations