Geometry & MOs

Info

ID:	135881
PubChem CID:	51952530
Reduced:	O2Cl3N4C21H24 (1)
Stoich.:	A2B3C4D21E24 (1)
Weight, g/mol:	301.227989
ΔH_f, kcal/mol:	2.47
Dipole, Da:	8.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764330
Charge, e:	1

Chem-info

IUPAC name:

benzyl-[(1S)-1-cyclopropylethyl]-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]azanium

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C[NH2+]CC2=CN=C(C=C2)OCCOC)Cl)CC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations