Geometry & MOs

Info

ID:

435793

PubChem CID:

135192431

Reduced:

ClON5H15C16 (2)

Stoich.:

ABC5D15E16 (2)

Weight, g/mol:

576.182271

ΔHf, kcal/mol:

92.26

Dipole, Da:

9.87

IP(EA), eV:

 -8.19(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[(Z)-1-amino-2-aminosulfanylethenyl]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=NN(C=C3NC1=O)C4=CC=CC=N4)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations