Geometry & MOs

Info

ID:

418261

PubChem CID:

135104024

Reduced:

S2O5N8C38H52 (1)

Stoich.:

A2B5C8D38E52 (1)

Weight, g/mol:

412.222289

ΔHf, kcal/mol:

-165.31

Dipole, Da:

8.15

IP(EA), eV:

 -8.83(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4S)-1-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)CC3=NC=C(C=C3)C)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations