CID 131855870

C14H20CaN2O9 — CID 131855870

IUPAC—
SMILESNc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.O.O.O.[Ca]
InChIInChI=1S/2C7H7NO3.Ca.3H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;3*1H2
InChIKeyBIPOKHBRPSYUCZ-UHFFFAOYSA-N
MW400.40 g/mol
LogP-1.51
Rot. Bonds2

About CID 131855870

CID 131855870 (PubChem CID 131855870) has the molecular formula C14H20CaN2O9 and a molecular weight of 400.40 g/mol.

Molecular Properties

Compound NameCID 131855870
PubChem CID131855870
Molecular FormulaC14H20CaN2O9
Molecular Weight400.40 g/mol
Exact Mass400.08
IUPAC Name—
SMILESNc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.O.O.O.[Ca]
InChIInChI=1S/2C7H7NO3.Ca.3H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;3*1H2
InChIKeyBIPOKHBRPSYUCZ-UHFFFAOYSA-N
XLogP-1.51
TPSA261.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
lithium;4-amino-2-hydroxybenzoic acid;hydride
CID 173041117
4-amino-2-hydroxybenzoic acid;carbamic acid
CID 67980024
sodium;bis(4-amino-2-hydroxybenzoic acid);oxovanadium
CID 54604130
bis(4-amino-2-hydroxybenzoic acid);4-pyridin-4-ylpyridine
CID 139146382
4-amino-2-hydroxybenzoic acid;oxolane
CID 174957133
4-(4-amino-2-hydroxybenzoyl)oxy-2-hydroxybenzoic acid
CID 57080181
4-amino-2-(4-amino-2-hydroxybenzoyl)oxybenzoic acid
CID 54364627
4-(3-aminophenyl)-2-hydroxybenzoic acid
CID 53224908
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
5-amino-2-hydroxybenzoic acid;methanol
CID 143451983
cesium 5-amino-2-carboxyphenolate
CID 23674816

Frequently Asked Questions

What is the IUPAC name of CID 131855870?
The IUPAC name of CID 131855870 (CID 131855870) is not available.
What is the SMILES notation for CID 131855870?
The canonical SMILES for CID 131855870 is Nc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1.O.O.O.[Ca].
What is the InChIKey of CID 131855870?
The InChIKey is BIPOKHBRPSYUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO3.Ca.3H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;3*1H2.
What are the key properties of CID 131855870?
CID 131855870 has a molecular weight of 400.40 g/mol, XLogP of -1.51, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131855870 is sourced from PubChem (CID 131855870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).