CID 58107055

C13H10NSc- — CID 58107055

IUPAC—
SMILES[CH]c1cccc(Cc2[c-]cccc2)n1.[Sc]
InChIInChI=1S/C13H10N.Sc/c1-11-6-5-9-13(14-11)10-12-7-3-2-4-8-12;/h1-7,9H,10H2;/q-1;
InChIKeyKBYJBVPBDIYLIP-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.53
Rot. Bonds2

About CID 58107055

CID 58107055 (PubChem CID 58107055) has the molecular formula C13H10NSc- and a molecular weight of 225.19 g/mol.

Molecular Properties

Compound NameCID 58107055
PubChem CID58107055
Molecular FormulaC13H10NSc-
Molecular Weight225.19 g/mol
Exact Mass225.04
IUPAC Name—
SMILES[CH]c1cccc(Cc2[c-]cccc2)n1.[Sc]
InChIInChI=1S/C13H10N.Sc/c1-11-6-5-9-13(14-11)10-12-7-3-2-4-8-12;/h1-7,9H,10H2;/q-1;
InChIKeyKBYJBVPBDIYLIP-UHFFFAOYSA-N
XLogP2.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 58107055?
The IUPAC name of CID 58107055 (CID 58107055) is not available.
What is the SMILES notation for CID 58107055?
The canonical SMILES for CID 58107055 is [CH]c1cccc(Cc2[c-]cccc2)n1.[Sc].
What is the InChIKey of CID 58107055?
The InChIKey is KBYJBVPBDIYLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N.Sc/c1-11-6-5-9-13(14-11)10-12-7-3-2-4-8-12;/h1-7,9H,10H2;/q-1;.
What are the key properties of CID 58107055?
CID 58107055 has a molecular weight of 225.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58107055 is sourced from PubChem (CID 58107055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).