CID 172784976

C9H6CaO7 — CID 172784976

IUPAC—
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O.[Ca]
InChIInChI=1S/C9H6O7.Ca/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16;/h1-2,10H,(H,11,12)(H,13,14)(H,15,16);
InChIKeyOTRIHYKOSNIULJ-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.11
Rot. Bonds3

About CID 172784976

CID 172784976 (PubChem CID 172784976) has the molecular formula C9H6CaO7 and a molecular weight of 266.22 g/mol.

Molecular Properties

Compound NameCID 172784976
PubChem CID172784976
Molecular FormulaC9H6CaO7
Molecular Weight266.22 g/mol
Exact Mass265.97
IUPAC Name—
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O.[Ca]
InChIInChI=1S/C9H6O7.Ca/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16;/h1-2,10H,(H,11,12)(H,13,14)(H,15,16);
InChIKeyOTRIHYKOSNIULJ-UHFFFAOYSA-N
XLogP0.11
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 69256301
CID 69256301
3-hydroxytriphenylene-2-carboxylic acid
CID 18963666
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4-hydroxybenzene-1,3-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 172784976?
The IUPAC name of CID 172784976 (CID 172784976) is not available.
What is the SMILES notation for CID 172784976?
The canonical SMILES for CID 172784976 is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O.[Ca].
What is the InChIKey of CID 172784976?
The InChIKey is OTRIHYKOSNIULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O7.Ca/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16;/h1-2,10H,(H,11,12)(H,13,14)(H,15,16);.
What are the key properties of CID 172784976?
CID 172784976 has a molecular weight of 266.22 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172784976 is sourced from PubChem (CID 172784976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).