Geometry & MOs

Info

ID:

433726

PubChem CID:

135173866

Reduced:

N6O7H34C39 (1)

Stoich.:

A6B7C34D39 (1)

Weight, g/mol:

344.188212

ΔHf, kcal/mol:

-102.74

Dipole, Da:

9.57

IP(EA), eV:

 -8.78(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1Z)-N-[1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]methanimidothioate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)OCCOC2=CC=CC(=C2)N3C=C(C(=N3)C4=CC=NC=C4)C5=CC6=C(C=C5)/C(=N/O)/CC6)C(=O)N(C=O)C7CCC(=O)NC7=O

DOS

IR

Vibrations