Geometry & MOs

Info

ID:	431967
PubChem CID:	135172095
Reduced:	O3N5C27H31 (1)
Stoich.:	A3B5C27D31 (1)
Weight, g/mol:	401.304228
ΔH_f, kcal/mol:	-26.4
Dipole, Da:	4.16
IP(EA), eV:	-8.76(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrrolidin-3-ylamino)phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C3=C(NN=C3)C(=O)O)NC4=NC5=CC=CC=C5O4

DOS

IR

Vibrations