calcium;azane;urea

CH7CaN3O+2 — CID 172861294

IUPACcalcium;azane;urea
SMILESN.NC(N)=O.[Ca+2]
InChIInChI=1S/CH4N2O.Ca.H3N/c2-1(3)4;;/h(H4,2,3,4);;1H3/q;+2;
InChIKeyZJSOPLUIBQVONA-UHFFFAOYSA-N
MW117.17 g/mol
LogP-1.20
Rot. Bonds

About calcium;azane;urea

calcium;azane;urea (PubChem CID 172861294) has the molecular formula CH7CaN3O+2 and a molecular weight of 117.17 g/mol. Its IUPAC name is calcium;azane;urea.

Molecular Properties

Compound Namecalcium;azane;urea
PubChem CID172861294
Molecular FormulaCH7CaN3O+2
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Namecalcium;azane;urea
SMILESN.NC(N)=O.[Ca+2]
InChIInChI=1S/CH4N2O.Ca.H3N/c2-1(3)4;;/h(H4,2,3,4);;1H3/q;+2;
InChIKeyZJSOPLUIBQVONA-UHFFFAOYSA-N
XLogP-1.20
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of calcium;azane;urea?
The IUPAC name of calcium;azane;urea (CID 172861294) is calcium;azane;urea.
What is the SMILES notation for calcium;azane;urea?
The canonical SMILES for calcium;azane;urea is N.NC(N)=O.[Ca+2].
What is the InChIKey of calcium;azane;urea?
The InChIKey is ZJSOPLUIBQVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4N2O.Ca.H3N/c2-1(3)4;;/h(H4,2,3,4);;1H3/q;+2;.
What are the key properties of calcium;azane;urea?
calcium;azane;urea has a molecular weight of 117.17 g/mol, XLogP of -1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;azane;urea is sourced from PubChem (CID 172861294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).