Geometry & MOs

Info

ID:	424929
PubChem CID:	135124474
Reduced:	O3N6C34H38 (1)
Stoich.:	A3B6C34D38 (1)
Weight, g/mol:	531.139483
ΔH_f, kcal/mol:	11.13
Dipole, Da:	10.63
IP(EA), eV:	-8.61(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic 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

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(C=C3)C)COCC4=CC=C(C=C4)OC)C(C)(C)C(=O)NC5=CN=CN=C5)C)N=N1

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

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(C=C3)C)COCC4=CC=C(C=C4)OC)C(C)(C)C(=O)NC5=CN=CN=C5)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):