Geometry & MOs

Info

ID:	230171
PubChem CID:	87570350
Reduced:	PO13F15N18C81H84 (1)
Stoich.:	AB13C15D18E81F84 (1)
Weight, g/mol:	259.178358
ΔH_f, kcal/mol:	-1187.86
Dipole, Da:	12.73
IP(EA), eV:	-8.72(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

carboxy 6-aminohexanoate;cyclohexane

Drug info:

Smile

C1C[C@H](C(=O)N(C[C@@H]1C2=C(C(=CC=C2)F)F)CC(F)(F)F)NC(=O)N3CCC(CC3)N4C5=C(N=CC=C5)N(C4=O)COP(=O)(OCN6C7=C(C=CC=N7)N(C6=O)C8CCN(CC8)C(=O)N[C@@H]9CC[C@H](CN(C9=O)CC(F)(F)F)C1=C(C(=CC=C1)F)F)OCN1C2=C(C=CC=N2)N(C1=O)C1CCN(CC1)C(=O)N[C@@H]1CC[C@H](CN(C1=O)CC(F)(F)F)C1=C(C(=CC=C1)F)F

DOS

IR

Vibrations