CID 157163234

C16H21BCl2LiN4O3 — CID 157163234

IUPAC—
SMILESCCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(Cl)ncc1CO.[B].[H-].[Li+]
InChIInChI=1S/C9H11ClN2O2.C7H9ClN2O.B.Li.H/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-9-6-2-7(8)10-3-5(6)4-11;;;/h4-5H,3H2,1-2H3,(H,11,12);2-3,11H,4H2,1H3,(H,9,10);;;/q;;;+1;-1
InChIKeyKRCJMAGIIRWZJJ-UHFFFAOYSA-N
MW406.03 g/mol
LogP-0.04
Rot. Bonds5

About CID 157163234

CID 157163234 (PubChem CID 157163234) has the molecular formula C16H21BCl2LiN4O3 and a molecular weight of 406.03 g/mol.

Molecular Properties

Compound NameCID 157163234
PubChem CID157163234
Molecular FormulaC16H21BCl2LiN4O3
Molecular Weight406.03 g/mol
Exact Mass405.12
IUPAC Name—
SMILESCCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(Cl)ncc1CO.[B].[H-].[Li+]
InChIInChI=1S/C9H11ClN2O2.C7H9ClN2O.B.Li.H/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-9-6-2-7(8)10-3-5(6)4-11;;;/h4-5H,3H2,1-2H3,(H,11,12);2-3,11H,4H2,1H3,(H,9,10);;;/q;;;+1;-1
InChIKeyKRCJMAGIIRWZJJ-UHFFFAOYSA-N
XLogP-0.04
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.03
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157163234 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 157163234?
The IUPAC name of CID 157163234 (CID 157163234) is not available.
What is the SMILES notation for CID 157163234?
The canonical SMILES for CID 157163234 is CCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(Cl)ncc1CO.[B].[H-].[Li+].
What is the InChIKey of CID 157163234?
The InChIKey is KRCJMAGIIRWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2.C7H9ClN2O.B.Li.H/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-9-6-2-7(8)10-3-5(6)4-11;;;/h4-5H,3H2,1-2H3,(H,11,12);2-3,11H,4H2,1H3,(H,9,10);;;/q;;;+1;-1.
What are the key properties of CID 157163234?
CID 157163234 has a molecular weight of 406.03 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157163234 is sourced from PubChem (CID 157163234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).