CID 70045472

C5H5CaN — CID 70045472

IUPAC—
SMILES[Ca].c1ccncc1
InChIInChI=1S/C5H5N.Ca/c1-2-4-6-5-3-1;/h1-5H;
InChIKeyYXOIKGINCRKOBC-UHFFFAOYSA-N
MW119.18 g/mol
LogP0.70
Rot. Bonds

About CID 70045472

CID 70045472 (PubChem CID 70045472) has the molecular formula C5H5CaN and a molecular weight of 119.18 g/mol.

Molecular Properties

Compound NameCID 70045472
PubChem CID70045472
Molecular FormulaC5H5CaN
Molecular Weight119.18 g/mol
Exact Mass119.00
IUPAC Name—
SMILES[Ca].c1ccncc1
InChIInChI=1S/C5H5N.Ca/c1-2-4-6-5-3-1;/h1-5H;
InChIKeyYXOIKGINCRKOBC-UHFFFAOYSA-N
XLogP0.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.18
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 70045472?
The IUPAC name of CID 70045472 (CID 70045472) is not available.
What is the SMILES notation for CID 70045472?
The canonical SMILES for CID 70045472 is [Ca].c1ccncc1.
What is the InChIKey of CID 70045472?
The InChIKey is YXOIKGINCRKOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.Ca/c1-2-4-6-5-3-1;/h1-5H;.
What are the key properties of CID 70045472?
CID 70045472 has a molecular weight of 119.18 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70045472 is sourced from PubChem (CID 70045472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).