calcium;azane;phosphoric acid;carbonate

CH12CaN3O7P — CID 173259238

IUPACcalcium;azane;phosphoric acid;carbonate
SMILESN.N.N.O=C([O-])[O-].O=P(O)(O)O.[Ca+2]
InChIInChI=1S/CH2O3.Ca.3H3N.H3O4P/c2-1(3)4;;;;;1-5(2,3)4/h(H2,2,3,4);;3*1H3;(H3,1,2,3,4)/q;+2;;;;/p-2
InChIKeyMNVNHRPMWDOBMN-UHFFFAOYSA-L
MW249.17 g/mol
LogP-3.27
Rot. Bonds

About calcium;azane;phosphoric acid;carbonate

calcium;azane;phosphoric acid;carbonate (PubChem CID 173259238) has the molecular formula CH12CaN3O7P and a molecular weight of 249.17 g/mol. Its IUPAC name is calcium;azane;phosphoric acid;carbonate.

Molecular Properties

Compound Namecalcium;azane;phosphoric acid;carbonate
PubChem CID173259238
Molecular FormulaCH12CaN3O7P
Molecular Weight249.17 g/mol
Exact Mass249.00
IUPAC Namecalcium;azane;phosphoric acid;carbonate
SMILESN.N.N.O=C([O-])[O-].O=P(O)(O)O.[Ca+2]
InChIInChI=1S/CH2O3.Ca.3H3N.H3O4P/c2-1(3)4;;;;;1-5(2,3)4/h(H2,2,3,4);;3*1H3;(H3,1,2,3,4)/q;+2;;;;/p-2
InChIKeyMNVNHRPMWDOBMN-UHFFFAOYSA-L
XLogP-3.27
TPSA245.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.17
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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calcium;azane;hydride;phosphoric acid
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azane;phosphoric acid
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tricalcium;carbonate;fluoride;phosphate
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dizinc;hydrogen phosphate;carbonate
CID 142022309
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Frequently Asked Questions

What is the IUPAC name of calcium;azane;phosphoric acid;carbonate?
The IUPAC name of calcium;azane;phosphoric acid;carbonate (CID 173259238) is calcium;azane;phosphoric acid;carbonate.
What is the SMILES notation for calcium;azane;phosphoric acid;carbonate?
The canonical SMILES for calcium;azane;phosphoric acid;carbonate is N.N.N.O=C([O-])[O-].O=P(O)(O)O.[Ca+2].
What is the InChIKey of calcium;azane;phosphoric acid;carbonate?
The InChIKey is MNVNHRPMWDOBMN-UHFFFAOYSA-L. The full InChI is InChI=1S/CH2O3.Ca.3H3N.H3O4P/c2-1(3)4;;;;;1-5(2,3)4/h(H2,2,3,4);;3*1H3;(H3,1,2,3,4)/q;+2;;;;/p-2.
What are the key properties of calcium;azane;phosphoric acid;carbonate?
calcium;azane;phosphoric acid;carbonate has a molecular weight of 249.17 g/mol, XLogP of -3.27, 0 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;azane;phosphoric acid;carbonate is sourced from PubChem (CID 173259238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).