Geometry & MOs

Info

ID:	17279
PubChem CID:	491290
Reduced:	N4O5C31H32 (1)
Stoich.:	A4B5C31D32 (1)
Weight, g/mol:	540.23727
ΔH_f, kcal/mol:	-123.59
Dipole, Da:	7.05
IP(EA), eV:	-8.35(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[1-[(2S,6R)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic 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]1CCC[C@@H](C1N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6)C

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]1CCC[C@@H](C1N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):