Geometry & MOs

Info

ID:	424897
PubChem CID:	135124368
Reduced:	ClS2N4O5C29H33 (1)
Stoich.:	AB2C4D5E29F33 (1)
Weight, g/mol:	383.184506
ΔH_f, kcal/mol:	-105.28
Dipole, Da:	6.42
IP(EA), eV:	-9.42(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]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

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)[C@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)Cl

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]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)[C@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):