Geometry & MOs

Info

ID:	449594
PubChem CID:	135299949
Reduced:	OC11H18 (1)
Stoich.:	AB11C18 (1)
Weight, g/mol:	414.195029
ΔH_f, kcal/mol:	-43.21
Dipole, Da:	1.32
IP(EA), eV:	-9.9(2.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N'-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-N-(methylideneamino)carbamimidothioate

Drug info:

PubChemData

Smile

CC1(C2C13CCC3(C(C2)O)C)C

DOS

IR

Vibrations