CID 172622070

C17H13ClN5NaO2 — CID 172622070

IUPAC—
SMILESCc1ccc(O)c(Cl)c1-n1[c-]c(C(N)=O)c2cc(C)c3ncnn3c21.[Na+]
InChIInChI=1S/C17H13ClN5O2.Na/c1-8-3-4-12(24)13(18)14(8)22-6-11(15(19)25)10-5-9(2)16-20-7-21-23(16)17(10)22;/h3-5,7,24H,1-2H3,(H2,19,25);/q-1;+1
InChIKeyYZCZCGISVGIQSC-UHFFFAOYSA-N
MW377.77 g/mol
LogP-0.45
Rot. Bonds2

About CID 172622070

CID 172622070 (PubChem CID 172622070) has the molecular formula C17H13ClN5NaO2 and a molecular weight of 377.77 g/mol.

Molecular Properties

Compound NameCID 172622070
PubChem CID172622070
Molecular FormulaC17H13ClN5NaO2
Molecular Weight377.77 g/mol
Exact Mass377.07
IUPAC Name—
SMILESCc1ccc(O)c(Cl)c1-n1[c-]c(C(N)=O)c2cc(C)c3ncnn3c21.[Na+]
InChIInChI=1S/C17H13ClN5O2.Na/c1-8-3-4-12(24)13(18)14(8)22-6-11(15(19)25)10-5-9(2)16-20-7-21-23(16)17(10)22;/h3-5,7,24H,1-2H3,(H2,19,25);/q-1;+1
InChIKeyYZCZCGISVGIQSC-UHFFFAOYSA-N
XLogP-0.45
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 172622070 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 172622070?
The IUPAC name of CID 172622070 (CID 172622070) is not available.
What is the SMILES notation for CID 172622070?
The canonical SMILES for CID 172622070 is Cc1ccc(O)c(Cl)c1-n1[c-]c(C(N)=O)c2cc(C)c3ncnn3c21.[Na+].
What is the InChIKey of CID 172622070?
The InChIKey is YZCZCGISVGIQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN5O2.Na/c1-8-3-4-12(24)13(18)14(8)22-6-11(15(19)25)10-5-9(2)16-20-7-21-23(16)17(10)22;/h3-5,7,24H,1-2H3,(H2,19,25);/q-1;+1.
What are the key properties of CID 172622070?
CID 172622070 has a molecular weight of 377.77 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172622070 is sourced from PubChem (CID 172622070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).