CID 70017140

C11H12N4NaO5S — CID 70017140

IUPAC—
SMILESO=C(C=Cc1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[Na]
InChIInChI=1S/C11H12N4O5S.Na/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20;/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20);/t8-,10+;/m1./s1
InChIKeyJKYYUCRDENWONO-SCYNACPDSA-N
MW335.30 g/mol
LogP-1.34
Rot. Bonds3

About CID 70017140

CID 70017140 (PubChem CID 70017140) has the molecular formula C11H12N4NaO5S and a molecular weight of 335.30 g/mol.

Molecular Properties

Compound NameCID 70017140
PubChem CID70017140
Molecular FormulaC11H12N4NaO5S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name—
SMILESO=C(C=Cc1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[Na]
InChIInChI=1S/C11H12N4O5S.Na/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20;/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20);/t8-,10+;/m1./s1
InChIKeyJKYYUCRDENWONO-SCYNACPDSA-N
XLogP-1.34
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70017140?
The IUPAC name of CID 70017140 (CID 70017140) is not available.
What is the SMILES notation for CID 70017140?
The canonical SMILES for CID 70017140 is O=C(C=Cc1cnc[nH]1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.[Na].
What is the InChIKey of CID 70017140?
The InChIKey is JKYYUCRDENWONO-SCYNACPDSA-N. The full InChI is InChI=1S/C11H12N4O5S.Na/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20;/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20);/t8-,10+;/m1./s1.
What are the key properties of CID 70017140?
CID 70017140 has a molecular weight of 335.30 g/mol, XLogP of -1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70017140 is sourced from PubChem (CID 70017140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).