Geometry & MOs

Info

ID:	426173
PubChem CID:	135141959
Reduced:	FOSN2C23H25 (1)
Stoich.:	ABCD2E23F25 (1)
Weight, g/mol:	523.247107
ΔH_f, kcal/mol:	-21.1
Dipole, Da:	5.16
IP(EA), eV:	-8.54(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(2S,4R)-1-acetyl-6-[3-(hex-5-ynoylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(O1)C(C)C)CC2=C(C=CC(=C2)C3=C(N4C=CSC4=N3)C(C)C)F

DOS

IR

Vibrations