Geometry & MOs

Info

ID:	414270
PubChem CID:	135087226
Reduced:	S2O6N9C36H49 (1)
Stoich.:	A2B6C9D36E49 (1)
Weight, g/mol:	342.080491
ΔH_f, kcal/mol:	-195.62
Dipole, Da:	15.13
IP(EA), eV:	-8.35(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4S)-4-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-1-methylpyrrolidine-2-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

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=CN(C=N3)C)CC4=CC=CC=C4)CCSC

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

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=CN(C=N3)C)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):