Geometry & MOs

Info

ID:	442758
PubChem CID:	135256102
Reduced:	O2N8C29H30 (1)
Stoich.:	A2B8C29D30 (1)
Weight, g/mol:	401.134871
ΔH_f, kcal/mol:	72.26
Dipole, Da:	10.61
IP(EA), eV:	-9.05(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyrazol-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC[C@@H](C1=CC=CC(=N1)CN2C=C(N=N2)C3=CC(=NC(=C3)N)C4=CC=CC(=C4)C#N)N5CCC(CC5)C(=O)O

DOS

IR

Vibrations