Geometry & MOs

Info

ID:	137458
PubChem CID:	52210574
Reduced:	O4N5C23H26 (1)
Stoich.:	A4B5C23D26 (1)
Weight, g/mol:	384.125612
ΔH_f, kcal/mol:	-47.31
Dipole, Da:	1.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.045353
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S)-3-(4-methylphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)OC

DOS

IR

Vibrations