Geometry & MOs

Info

ID:	160751
PubChem CID:	57389679
Reduced:	ClSO2N3H18C20 (1)
Stoich.:	ABC2D3E18F20 (1)
Weight, g/mol:	445.236542
ΔH_f, kcal/mol:	11.58
Dipole, Da:	2.43
IP(EA), eV:	-8.93(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[6-[[3-methyl-1-[4-(4-methylphenyl)phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=C[C@H](C3=C2C(=NO3)C)CC(=O)N)C4=CN=C(C=C4)Cl)C

DOS

IR

Vibrations