Geometry & MOs

Info

ID:	421864
PubChem CID:	135116744
Reduced:	N5O6C33H45 (1)
Stoich.:	A5B6C33D45 (1)
Weight, g/mol:	362.231791
ΔH_f, kcal/mol:	-263.79
Dipole, Da:	4.54
IP(EA), eV:	-9.36(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[[3-(azepan-1-yl)-2-hydroxypropyl]amino]pyridin-3-yl]-morpholin-4-ylmethanone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)[C@H](C)O

DOS

IR

Vibrations