Geometry & MOs

Info

ID:	412198
PubChem CID:	135085073
Reduced:	N7O7C36H45 (1)
Stoich.:	A7B7C36D45 (1)
Weight, g/mol:	686.330222
ΔH_f, kcal/mol:	-251.29
Dipole, Da:	10.71
IP(EA), eV:	-8.98(0.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl (2R)-2-[[(3S,7S,13R)-4-acetyl-2-hydroxy-10,10-dimethyl-3-[(3-methylimidazol-4-yl)methyl]-9,12-dioxo-7-phenyl-5-oxa-4,8,11-triaza-1-azoniabicyclo[11.3.0]hexadec-1-en-6-ylidene]amino]-3-phenylpropanoate

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(=O)N1[C@H](C(=[N+]2CCC[C@@H]2C(=O)NC(C(=O)N[C@H](C(=[NH+][C@H](CC3=CC=CC=C3)C(=O)OC)O1)C4=CC=CC=C4)(C)C)O)CC5=CN=CN5C

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(=O)N1[C@H](C(=[N+]2CCC[C@@H]2C(=O)NC(C(=O)N[C@H](C(=[NH+][C@H](CC3=CC=CC=C3)C(=O)OC)O1)C4=CC=CC=C4)(C)C)O)CC5=CN=CN5C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):