Geometry & MOs

Info

ID:

322977

PubChem CID:

126671669

Reduced:

SN7O9C54H61 (1)

Stoich.:

AB7C9D54E61 (1)

Weight, g/mol:

438.172562

ΔHf, kcal/mol:

-237.3

Dipole, Da:

5.44

IP(EA), eV:

 -8.29(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9S)-7-(4-butoxyphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCCOCCOC4=CC5=C(C=C4)N(C6=CC(=CC(=C65)C(=O)N)C7=C(ON=C7C)C)CC8=CC=CC=C8)O

DOS

IR

Vibrations