Geometry & MOs

Info

ID:	149913
PubChem CID:	53789595
Reduced:	S3O5N7H31C35 (1)
Stoich.:	A3B5C7D31E35 (1)
Weight, g/mol:	685.462579
ΔH_f, kcal/mol:	55.88
Dipole, Da:	3.64
IP(EA), eV:	-8.52(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-hydroxy-4-[[(2S)-2-[[(3R,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic 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

CC1=NC=C(C=C1)C=CSC2=C(N3[C@H](C(C3=O)NC(=O)C(=NOCC=C)C4=NSC(=N4)N)SC2)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6

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

CC1=NC=C(C=C1)C=CSC2=C(N3[C@H](C(C3=O)NC(=O)C(=NOCC=C)C4=NSC(=N4)N)SC2)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):