CID 23617736

C6H9CaNO6 — CID 23617736

IUPAC—
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.[Ca]
InChIInChI=1S/C6H9NO6.Ca/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);
InChIKeyCMKVOJSFDPEZLV-UHFFFAOYSA-N
MW231.22 g/mol
LogP-1.84
Rot. Bonds6

About CID 23617736

CID 23617736 (PubChem CID 23617736) has the molecular formula C6H9CaNO6 and a molecular weight of 231.22 g/mol.

Molecular Properties

Compound NameCID 23617736
PubChem CID23617736
Molecular FormulaC6H9CaNO6
Molecular Weight231.22 g/mol
Exact Mass231.01
IUPAC Name—
SMILESO=C(O)CN(CC(=O)O)CC(=O)O.[Ca]
InChIInChI=1S/C6H9NO6.Ca/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);
InChIKeyCMKVOJSFDPEZLV-UHFFFAOYSA-N
XLogP-1.84
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Ca-DTPA
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CID 131881711
CID 131881711
azane;2-[[bis(carboxymethyl)amino]methyl-(carboxymethyl)amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 23617736?
The IUPAC name of CID 23617736 (CID 23617736) is not available.
What is the SMILES notation for CID 23617736?
The canonical SMILES for CID 23617736 is O=C(O)CN(CC(=O)O)CC(=O)O.[Ca].
What is the InChIKey of CID 23617736?
The InChIKey is CMKVOJSFDPEZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO6.Ca/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);.
What are the key properties of CID 23617736?
CID 23617736 has a molecular weight of 231.22 g/mol, XLogP of -1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23617736 is sourced from PubChem (CID 23617736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).