Geometry & MOs

Info

ID:	432327
PubChem CID:	135172460
Reduced:	S2N9O9C57H71 (1)
Stoich.:	A2B9C9D57E71 (1)
Weight, g/mol:	202.146999
ΔH_f, kcal/mol:	-256.07
Dipole, Da:	7.52
IP(EA), eV:	-8.14(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,4R)-2-methyl-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane

Drug info:

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCCCCOCCCCCOC4=CC5=C(C=C4)N6C=C(N=C6S5)C7=CC=C(C=C7)NC(=O)NC8=NOC(=C8)C(C)(C)C)O

DOS

IR

Vibrations