Geometry & MOs

Info

ID:	447018
PubChem CID:	135279576
Reduced:	FO2N8C31H31 (1)
Stoich.:	AB2C8D31E31 (1)
Weight, g/mol:	336.175916
ΔH_f, kcal/mol:	62.58
Dipole, Da:	2.96
IP(EA), eV:	-8.65(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,4R,5R,9R,10R,13S)-5,13-dimethyl-14-oxo-9-sulfanyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Drug info:

PubChemData

Smile

CCC(NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C/4\C=C5C(=N4)C=CN=C5C6=CC(=CC(=C6)F)OCCN(C)C)/NN3)O

DOS

IR

Vibrations