Geometry & MOs

Info

ID:

170474

PubChem CID:

75237883

Reduced:

N10O23C56H72 (1)

Stoich.:

A10B23C56D72 (1)

Weight, g/mol:

417.11069

ΔHf, kcal/mol:

-1019.71

Dipole, Da:

10.04

IP(EA), eV:

 -9.01(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-(4-hydroxy-3-nitrophenyl)-4-(4-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-diazinan-2-yl]thiourea

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(CC(=O)O)N

DOS

IR

Vibrations