Geometry & MOs

Info

ID:	308522
PubChem CID:	125333369
Reduced:	N3O4H21C27 (1)
Stoich.:	A3B4C21D27 (1)
Weight, g/mol:	434.184172
ΔH_f, kcal/mol:	-42.81
Dipole, Da:	8.21
IP(EA), eV:	-9.37(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S)-3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxopyrazol-4-yl]-3-(3-hydroxyphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2[C@H]3C(=C4C=CC=CC4=N3)C[C@H]5N2C(=O)N(C5=O)C6=CC=C(C=C6)C(=O)O

DOS

IR

Vibrations