CID 87493832

C4H11CaNO3 — CID 87493832

IUPAC—
SMILESNC(CO)(CO)CO.[Ca]
InChIInChI=1S/C4H11NO3.Ca/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;
InChIKeyFKLDRAYDXDOZTB-UHFFFAOYSA-N
MW161.21 g/mol
LogP-2.72
Rot. Bonds3

About CID 87493832

CID 87493832 (PubChem CID 87493832) has the molecular formula C4H11CaNO3 and a molecular weight of 161.21 g/mol.

Molecular Properties

Compound NameCID 87493832
PubChem CID87493832
Molecular FormulaC4H11CaNO3
Molecular Weight161.21 g/mol
Exact Mass161.04
IUPAC Name—
SMILESNC(CO)(CO)CO.[Ca]
InChIInChI=1S/C4H11NO3.Ca/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;
InChIKeyFKLDRAYDXDOZTB-UHFFFAOYSA-N
XLogP-2.72
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 5-2.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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2-amino-2-(hydroxymethyl)propane-1,3-diol;ethane-1,2-diamine
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2-amino-2-(hydroxymethyl)propane-1,3-diol;chloromethanol;methanamine
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CID 88536885
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CID 87720524
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2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid
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2-amino-2-(hydroxymethyl)propane-1,3-diol;1-bromo-4-chlorobenzene;sulfane
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2-amino-2-(hydroxymethyl)propane-1,3-diol;ethylaminomethanol;methanamine
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Frequently Asked Questions

What is the IUPAC name of CID 87493832?
The IUPAC name of CID 87493832 (CID 87493832) is not available.
What is the SMILES notation for CID 87493832?
The canonical SMILES for CID 87493832 is NC(CO)(CO)CO.[Ca].
What is the InChIKey of CID 87493832?
The InChIKey is FKLDRAYDXDOZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3.Ca/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;.
What are the key properties of CID 87493832?
CID 87493832 has a molecular weight of 161.21 g/mol, XLogP of -2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87493832 is sourced from PubChem (CID 87493832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).