CID 174689897

C11H14N3O2S- — CID 174689897

IUPAC—
SMILESCc1nc(-c2ccccc2)cn1C.NS(=O)[O-]
InChIInChI=1S/C11H12N2.H3NO2S/c1-9-12-11(8-13(9)2)10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyDINXXEMZOIGMEY-UHFFFAOYSA-M
MW252.32 g/mol
LogP1.13
Rot. Bonds1

About CID 174689897

CID 174689897 (PubChem CID 174689897) has the molecular formula C11H14N3O2S- and a molecular weight of 252.32 g/mol.

Molecular Properties

Compound NameCID 174689897
PubChem CID174689897
Molecular FormulaC11H14N3O2S-
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name—
SMILESCc1nc(-c2ccccc2)cn1C.NS(=O)[O-]
InChIInChI=1S/C11H12N2.H3NO2S/c1-9-12-11(8-13(9)2)10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyDINXXEMZOIGMEY-UHFFFAOYSA-M
XLogP1.13
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174689897?
The IUPAC name of CID 174689897 (CID 174689897) is not available.
What is the SMILES notation for CID 174689897?
The canonical SMILES for CID 174689897 is Cc1nc(-c2ccccc2)cn1C.NS(=O)[O-].
What is the InChIKey of CID 174689897?
The InChIKey is DINXXEMZOIGMEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2.H3NO2S/c1-9-12-11(8-13(9)2)10-6-4-3-5-7-10;1-4(2)3/h3-8H,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 174689897?
CID 174689897 has a molecular weight of 252.32 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174689897 is sourced from PubChem (CID 174689897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).