CID 6386559

C13H20NO3Pb+2 — CID 6386559

IUPAC—
SMILES[H]/[O+]=C(/[OH2+])C(CC(C)C)NC(=O)c1ccccc1.[PbH]
InChIInChI=1S/C13H17NO3.Pb.H/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10;;/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17);;/p+2
InChIKeyCUCXGJKAHFSGKN-UHFFFAOYSA-P
MW445.51 g/mol
LogP0.41
Rot. Bonds5

About CID 6386559

CID 6386559 (PubChem CID 6386559) has the molecular formula C13H20NO3Pb+2 and a molecular weight of 445.51 g/mol.

Molecular Properties

Compound NameCID 6386559
PubChem CID6386559
Molecular FormulaC13H20NO3Pb+2
Molecular Weight445.51 g/mol
Exact Mass446.12
IUPAC Name—
SMILES[H]/[O+]=C(/[OH2+])C(CC(C)C)NC(=O)c1ccccc1.[PbH]
InChIInChI=1S/C13H17NO3.Pb.H/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10;;/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17);;/p+2
InChIKeyCUCXGJKAHFSGKN-UHFFFAOYSA-P
XLogP0.41
TPSA73.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 6386559?
The IUPAC name of CID 6386559 (CID 6386559) is not available.
What is the SMILES notation for CID 6386559?
The canonical SMILES for CID 6386559 is [H]/[O+]=C(/[OH2+])C(CC(C)C)NC(=O)c1ccccc1.[PbH].
What is the InChIKey of CID 6386559?
The InChIKey is CUCXGJKAHFSGKN-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H17NO3.Pb.H/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10;;/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17);;/p+2.
What are the key properties of CID 6386559?
CID 6386559 has a molecular weight of 445.51 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6386559 is sourced from PubChem (CID 6386559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).