Geometry & MOs

Info

ID:	125873
PubChem CID:	50941690
Reduced:	N12O20C83H100 (1)
Stoich.:	A12B20C83D100 (1)
Weight, g/mol:	263.026168
ΔH_f, kcal/mol:	-770.05
Dipole, Da:	11.61
IP(EA), eV:	-8.57(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chloro-5-fluoro-4-oxopyrimidin-1-yl)methyl]benzonitrile

Drug info:

Smile

C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)NC3=CC=CC4=C3N=C(C=C4OCCCNC(=O)OC(C)(C)C)C(=O)NC5=CC=CC6=C5N=C(C=C6OCCCNC(=O)OC(C)(C)C)C(=O)NC7=CC=CC8=C7N=C(C=C8OCCCNC(=O)OC(C)(C)C)C(=O)NC9=CC=CC1=C9N=C(C=C1OCCCNC(=O)OC(C)(C)C)C(=O)OC

DOS

IR

Vibrations