Geometry & MOs

Info

ID:	185519
PubChem CID:	77309031
Reduced:	ClN4C24H25 (1)
Stoich.:	AB4C24D25 (1)
Weight, g/mol:	452.198108
ΔH_f, kcal/mol:	62.95
Dipole, Da:	3.12
IP(EA), eV:	-8.35(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butyl]amino]-1,4-dioxaspiro[4.5]decane-7-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=C(C3=C(N=CN=C32)NC(C)C(C)C)C4=CC=CC=C4)Cl

DOS

IR

Vibrations