Geometry & MOs

Info

ID:

435817

PubChem CID:

135192499

Reduced:

ClFO2N8H32C35 (1)

Stoich.:

ABC2D8E32F35 (1)

Weight, g/mol:

614.190527

ΔHf, kcal/mol:

35.16

Dipole, Da:

5.36

IP(EA), eV:

 -8.68(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9R,14S)-14-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)C5=CN(N=C5)C6=CC=C(C=C6)F

DOS

IR

Vibrations