Geometry & MOs

Info

ID:

442786

PubChem CID:

135256198

Reduced:

ClO4N10H27C29 (1)

Stoich.:

AB4C10D27E29 (1)

Weight, g/mol:

613.195278

ΔHf, kcal/mol:

39.13

Dipole, Da:

1.9

IP(EA), eV:

 -9.15(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-17,20-dioxa-3,4,7-triazatetracyclo[12.7.1.02,6.016,21]docosa-1(21),2(6),4,14(22),15-pentaen-8-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC3=C(C(=C2)C4=C(C=NN4C)NC1=O)OCCO3)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N7C=NN=N7

DOS

IR

Vibrations