CID 67212686

C16H14BrLiN3O2S — CID 67212686

IUPAC—
SMILESCC(C)(Sc1nnc(Br)n1-c1cccc2ccccc12)C(=O)O.[Li]
InChIInChI=1S/C16H14BrN3O2S.Li/c1-16(2,13(21)22)23-15-19-18-14(17)20(15)12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,1-2H3,(H,21,22);
InChIKeyGVJWQLAEMPFICX-UHFFFAOYSA-N
MW399.22 g/mol
LogP3.76
Rot. Bonds4

About CID 67212686

CID 67212686 (PubChem CID 67212686) has the molecular formula C16H14BrLiN3O2S and a molecular weight of 399.22 g/mol.

Molecular Properties

Compound NameCID 67212686
PubChem CID67212686
Molecular FormulaC16H14BrLiN3O2S
Molecular Weight399.22 g/mol
Exact Mass398.02
IUPAC Name—
SMILESCC(C)(Sc1nnc(Br)n1-c1cccc2ccccc12)C(=O)O.[Li]
InChIInChI=1S/C16H14BrN3O2S.Li/c1-16(2,13(21)22)23-15-19-18-14(17)20(15)12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,1-2H3,(H,21,22);
InChIKeyGVJWQLAEMPFICX-UHFFFAOYSA-N
XLogP3.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 67212686?
The IUPAC name of CID 67212686 (CID 67212686) is not available.
What is the SMILES notation for CID 67212686?
The canonical SMILES for CID 67212686 is CC(C)(Sc1nnc(Br)n1-c1cccc2ccccc12)C(=O)O.[Li].
What is the InChIKey of CID 67212686?
The InChIKey is GVJWQLAEMPFICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S.Li/c1-16(2,13(21)22)23-15-19-18-14(17)20(15)12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,1-2H3,(H,21,22);.
What are the key properties of CID 67212686?
CID 67212686 has a molecular weight of 399.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67212686 is sourced from PubChem (CID 67212686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).