CID 89164400

C8H7BO3 — CID 89164400

IUPAC—
SMILES[B]c1ccc(O)cc1CC(=O)O
InChIInChI=1S/C8H7BO3/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3,10H,4H2,(H,11,12)
InChIKeySTMZDYCVVNEICC-UHFFFAOYSA-N
MW161.95 g/mol
LogP-0.19
Rot. Bonds2

About CID 89164400

CID 89164400 (PubChem CID 89164400) has the molecular formula C8H7BO3 and a molecular weight of 161.95 g/mol.

Molecular Properties

Compound NameCID 89164400
PubChem CID89164400
Molecular FormulaC8H7BO3
Molecular Weight161.95 g/mol
Exact Mass162.05
IUPAC Name—
SMILES[B]c1ccc(O)cc1CC(=O)O
InChIInChI=1S/C8H7BO3/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3,10H,4H2,(H,11,12)
InChIKeySTMZDYCVVNEICC-UHFFFAOYSA-N
XLogP-0.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.95
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 156645550
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CID 54544724
2-(5-hydroxy-1-benzothiophen-3-yl)acetic acid
CID 27808
2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
CID 91879688
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
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3-(2-formyl-5-hydroxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 89164400?
The IUPAC name of CID 89164400 (CID 89164400) is not available.
What is the SMILES notation for CID 89164400?
The canonical SMILES for CID 89164400 is [B]c1ccc(O)cc1CC(=O)O.
What is the InChIKey of CID 89164400?
The InChIKey is STMZDYCVVNEICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO3/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3,10H,4H2,(H,11,12).
What are the key properties of CID 89164400?
CID 89164400 has a molecular weight of 161.95 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164400 is sourced from PubChem (CID 89164400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).