Geometry & MOs

Info

ID:	15139
PubChem CID:	430596
Reduced:	ClN4O9C18H21 (1)
Stoich.:	AB4C9D18E21 (1)
Weight, g/mol:	472.099706
ΔH_f, kcal/mol:	-245.91
Dipole, Da:	3.03
IP(EA), eV:	-10.36(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate

Drug info:

PubChemData

Smile

CC1(OC2C(OC(C2O1)NC(=O)N(CCCl)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

DOS

IR

Vibrations