Geometry & MOs

Info

ID:	315215
PubChem CID:	126625067
Reduced:	S2N8O11C60H92 (1)
Stoich.:	A2B8C11D60E92 (1)
Weight, g/mol:	172.121178
ΔH_f, kcal/mol:	-552.65
Dipole, Da:	3.22
IP(EA), eV:	-8.75(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-aminopiperidin-3-yl)-2-hydroxypropanal

Drug info:

Smile

CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)CNC(=O)CCCCCN3C(=O)CC(C3=O)SC4CCCCCCCCC4)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]5CCCCN5C

DOS

IR

Vibrations