Geometry & MOs

Info

ID:

427892

PubChem CID:

135164978

Reduced:

O2N7C43H47 (1)

Stoich.:

A2B7C43D47 (1)

Weight, g/mol:

597.214282

ΔHf, kcal/mol:

53.83

Dipole, Da:

8.19

IP(EA), eV:

 -8.18(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[2-chloro-3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-4,5,7,7a-tetrahydro-1H-pyrazolo[3,4-c]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

C/C=C\C1=C(N=CC(=C1)CN2CCCC2)C(=C)NC3=CC=CC(=C3C)C4=C(C(=CC=C4)NC5=NC=CC6=CC(=CN=C65)CN7CCC(C7)C(=O)O)C

DOS

IR

Vibrations