Geometry & MOs

Info

ID:	435744
PubChem CID:	135192299
Reduced:	NC10H17 (1)
Stoich.:	AB10C17 (1)
Weight, g/mol:	647.156306
ΔH_f, kcal/mol:	12.45
Dipole, Da:	2.22
IP(EA), eV:	-8.8(0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (9R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),4,6,15,17-pentaene-4-carboxylate

Drug info:

PubChemData

Smile

CC(C)C(=NC=C)C=C(C)C

DOS

IR

Vibrations