Geometry & MOs

Info

ID:

180601

PubChem CID:

76658960

Reduced:

FNSO4C25H40 (1)

Stoich.:

ABCD4E25F40 (1)

Weight, g/mol:

808.212234

ΔHf, kcal/mol:

-252.42

Dipole, Da:

5.85

IP(EA), eV:

 -8.62(0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[4-[(3-chlorophenyl)methoxy]phenyl]-3-oxo-8-(1,3-thiazol-2-ylmethyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1F)CC(=O)CCCCCS(=O)(=O)C(C)(C)C)N2CC(OC(C2)C)C

DOS

IR

Vibrations