Geometry & MOs

Info

ID:	147478
PubChem CID:	53787134
Reduced:	ClN2O6C18H19 (1)
Stoich.:	AB2C6D18E19 (1)
Weight, g/mol:	304.109944
ΔH_f, kcal/mol:	-159.2
Dipole, Da:	2.81
IP(EA), eV:	-9.8(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(19),8,10(20),11,13(21),15,17-heptaene-6,7-diol

Drug info:

PubChemData

Smile

CC1=NC(=C(C(C1[N+](=O)[O-])C2=CC(=CC=C2)Cl)C(=O)OCCOC(=O)C)C

DOS

IR

Vibrations