CID 174096522

C15H6BCl2N3O6S — CID 174096522

IUPAC—
SMILES[B]c1c(O)c(O)c2c(sc3c(O)c(O)c(O)c(-c4nc(Cl)nc(Cl)n4)c32)c1O
InChIInChI=1S/C15H6BCl2N3O6S/c16-4-7(24)5(22)2-1-3(13-19-14(17)21-15(18)20-13)6(23)9(26)10(27)11(1)28-12(2)8(4)25/h22-27H
InChIKeyFGGJBKMYZCRQLP-UHFFFAOYSA-N
MW438.01 g/mol
LogP2.24
Rot. Bonds1

About CID 174096522

CID 174096522 (PubChem CID 174096522) has the molecular formula C15H6BCl2N3O6S and a molecular weight of 438.01 g/mol.

Molecular Properties

Compound NameCID 174096522
PubChem CID174096522
Molecular FormulaC15H6BCl2N3O6S
Molecular Weight438.01 g/mol
Exact Mass436.94
IUPAC Name—
SMILES[B]c1c(O)c(O)c2c(sc3c(O)c(O)c(O)c(-c4nc(Cl)nc(Cl)n4)c32)c1O
InChIInChI=1S/C15H6BCl2N3O6S/c16-4-7(24)5(22)2-1-3(13-19-14(17)21-15(18)20-13)6(23)9(26)10(27)11(1)28-12(2)8(4)25/h22-27H
InChIKeyFGGJBKMYZCRQLP-UHFFFAOYSA-N
XLogP2.24
TPSA160.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174096522?
The IUPAC name of CID 174096522 (CID 174096522) is not available.
What is the SMILES notation for CID 174096522?
The canonical SMILES for CID 174096522 is [B]c1c(O)c(O)c2c(sc3c(O)c(O)c(O)c(-c4nc(Cl)nc(Cl)n4)c32)c1O.
What is the InChIKey of CID 174096522?
The InChIKey is FGGJBKMYZCRQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BCl2N3O6S/c16-4-7(24)5(22)2-1-3(13-19-14(17)21-15(18)20-13)6(23)9(26)10(27)11(1)28-12(2)8(4)25/h22-27H.
What are the key properties of CID 174096522?
CID 174096522 has a molecular weight of 438.01 g/mol, XLogP of 2.24, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096522 is sourced from PubChem (CID 174096522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).