Geometry & MOs

Info

ID:	328115
PubChem CID:	126692120
Reduced:	N4O5F6C34H36 (1)
Stoich.:	A4B5C6D34E36 (1)
Weight, g/mol:	523.35224
ΔH_f, kcal/mol:	-455.6
Dipole, Da:	12.03
IP(EA), eV:	-8.71(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z,7E)-5-but-1-en-2-yl-7-[N-ethenyl-C-(2-methyldiaziridin-1-yl)carbonimidoyl]imino-8-[formyl(propan-2-yl)amino]-6-methyloct-4-en-3-yl]-5-methylcyclohexa-1,5-diene-1-carboxylic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1[C@H](OC(=O)N1CC2=NC(=NC=C2C3=C(C=CC(=C3)C4CCC(CC4)C(=O)O)OC)N5CCC5)C6CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1[C@H](OC(=O)N1CC2=NC(=NC=C2C3=C(C=CC(=C3)C4CCC(CC4)C(=O)O)OC)N5CCC5)C6CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):