Geometry & MOs

Info

ID:	160902
PubChem CID:	57390177
Reduced:	ClFO3N8C29H32 (1)
Stoich.:	ABC3D8E29F32 (1)
Weight, g/mol:	187.095691
ΔH_f, kcal/mol:	-84.7
Dipole, Da:	7.54
IP(EA), eV:	-8.64(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S)-3-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1(C[C@@H](C(=O)NC2=C1C=CC(=C2)NC3=NC=C(C(=N3)NC4=C(C=CC=C4F)C(=O)NC)Cl)NC(=O)N5CCCC5)C

DOS

IR

Vibrations