Geometry & MOs

Info

ID:	229204
PubChem CID:	87567171
Reduced:	FSO4N5C22H28 (1)
Stoich.:	ABC4D5E22F28 (1)
Weight, g/mol:	322.235539
ΔH_f, kcal/mol:	-133.89
Dipole, Da:	5.46
IP(EA), eV:	-9.03(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-hydroxybutanoate;4-(4-hydroxybutoxy)butan-1-ol

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CCN(CC1)CC2=CC(=C(C=C2)F)CN(C=O)NC3=CN=C(C=C3)C(=O)C

DOS

IR

Vibrations