Geometry & MOs

Info

ID:	440825
PubChem CID:	135231686
Reduced:	FO2N6C27H33 (1)
Stoich.:	AB2C6D27E33 (1)
Weight, g/mol:	377.156184
ΔH_f, kcal/mol:	-14.08
Dipole, Da:	5.1
IP(EA), eV:	-8.19(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-2-amino-3,6-dimethyl-6-[(3Z)-4-(3-methyl-5-prop-1-ynyl-1-benzothiophen-2-yl)buta-1,3-dien-2-yl]-5H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=NC(=NN1CC2=CC(=CC=C2)N3CCN(CC3)C)C4CC(=NO4)C5=CC=C(C=C5)OC(C)(C)F

DOS

IR

Vibrations