Geometry & MOs

Info

ID:	433991
PubChem CID:	135174141
Reduced:	PO4N6C27H35 (1)
Stoich.:	AB4C6D27E35 (1)
Weight, g/mol:	423.252192
ΔH_f, kcal/mol:	-127.34
Dipole, Da:	6.57
IP(EA), eV:	-8.9(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methoxy-4-[[3-(2-methylpropoxy)-5-[(pyrrolidin-3-ylmethylamino)methyl]phenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC=CC=C1COCC(C)(C)NP(=O)(CO[C@H](C)CN2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4

DOS

IR

Vibrations