CID 178106139

C13H16MoN5O- — CID 178106139

IUPAC—
SMILESCc1nc2c3c(n[nH]c3n1)OC[C@@H]1CC[C-](C)CN21.[Mo]
InChIInChI=1S/C13H16N5O.Mo/c1-7-3-4-9-6-19-13-10-11(16-17-13)14-8(2)15-12(10)18(9)5-7;/h9H,3-6H2,1-2H3,(H,14,15,16,17);/q-1;/t9-;/m0./s1
InChIKeyOMXXMIACIZPUOK-FVGYRXGTSA-N
MW354.25 g/mol
LogP1.61
Rot. Bonds

About CID 178106139

CID 178106139 (PubChem CID 178106139) has the molecular formula C13H16MoN5O- and a molecular weight of 354.25 g/mol.

Molecular Properties

Compound NameCID 178106139
PubChem CID178106139
Molecular FormulaC13H16MoN5O-
Molecular Weight354.25 g/mol
Exact Mass356.04
IUPAC Name—
SMILESCc1nc2c3c(n[nH]c3n1)OC[C@@H]1CC[C-](C)CN21.[Mo]
InChIInChI=1S/C13H16N5O.Mo/c1-7-3-4-9-6-19-13-10-11(16-17-13)14-8(2)15-12(10)18(9)5-7;/h9H,3-6H2,1-2H3,(H,14,15,16,17);/q-1;/t9-;/m0./s1
InChIKeyOMXXMIACIZPUOK-FVGYRXGTSA-N
XLogP1.61
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178106139?
The IUPAC name of CID 178106139 (CID 178106139) is not available.
What is the SMILES notation for CID 178106139?
The canonical SMILES for CID 178106139 is Cc1nc2c3c(n[nH]c3n1)OC[C@@H]1CC[C-](C)CN21.[Mo].
What is the InChIKey of CID 178106139?
The InChIKey is OMXXMIACIZPUOK-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H16N5O.Mo/c1-7-3-4-9-6-19-13-10-11(16-17-13)14-8(2)15-12(10)18(9)5-7;/h9H,3-6H2,1-2H3,(H,14,15,16,17);/q-1;/t9-;/m0./s1.
What are the key properties of CID 178106139?
CID 178106139 has a molecular weight of 354.25 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178106139 is sourced from PubChem (CID 178106139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).