Geometry & MOs

Info

ID:	424909
PubChem CID:	135124405
Reduced:	SO6N7C42H53 (1)
Stoich.:	AB6C7D42E53 (1)
Weight, g/mol:	551.28964
ΔH_f, kcal/mol:	-134.28
Dipole, Da:	5.68
IP(EA), eV:	-8.99(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrrole-3-carboxylate

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(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NC6=CN=C(N=C6)OCCOC(C)(C)C)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

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)NC6=CN=C(N=C6)OCCOC(C)(C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):