Geometry & MOs

Info

ID:

106880

PubChem CID:

50180235

Reduced:

O5N6C38H54 (1)

Stoich.:

A5B6C38D54 (1)

Weight, g/mol:

756.376597

ΔHf, kcal/mol:

-245.21

Dipole, Da:

11.43

IP(EA), eV:

 -8.61(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-[(3-chlorobenzoyl)amino]-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[4-(cyclohexylcarbamoyl)-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CCC(=O)NC1=C(C=CC(=C1)NC(=O)C(C(C)C)NC(=O)C2CCN(CC2)C(C)C(=O)NC3=C(C=C(C=C3)C(=O)NC4CCCCC4)C)C

DOS

IR

Vibrations