Geometry & MOs

Info

ID:	319108
PubChem CID:	126654864
Reduced:	O7N9C62H71 (1)
Stoich.:	A7B9C62D71 (1)
Weight, g/mol:	965.487354
ΔH_f, kcal/mol:	-135.49
Dipole, Da:	12.57
IP(EA), eV:	-9.14(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[3-[2-[[(2S)-1-[4-hydroxy-2-[3-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]propanoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]propyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(C1)N3C(=NN=C3C(N=C2C4=CC=C(C=C4)C)CC(=O)NC(C)C5=CC=C(C=C5)C6=CC(=NC=C6)OCCOCC(=O)N[C@H](C(=O)N7CC(C[C@H]7C(=O)NCC8=CC=C(C=C8)C9C=CC=C9C)O)C(C)(C)C)C)C

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

CC1=C(C2=C(C1)N3C(=NN=C3C(N=C2C4=CC=C(C=C4)C)CC(=O)NC(C)C5=CC=C(C=C5)C6=CC(=NC=C6)OCCOCC(=O)N[C@H](C(=O)N7CC(C[C@H]7C(=O)NCC8=CC=C(C=C8)C9C=CC=C9C)O)C(C)(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

CC1=C(C2=C(C1)N3C(=NN=C3C(N=C2C4=CC=C(C=C4)C)CC(=O)NC(C)C5=CC=C(C=C5)C6=CC(=NC=C6)OCCOCC(=O)N[C@H](C(=O)N7CC(C[C@H]7C(=O)NCC8=CC=C(C=C8)C9C=CC=C9C)O)C(C)(C)C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):