CID 58530075

C12H17BN4O7S- — CID 58530075

IUPAC—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1
InChIInChI=1S/C12H18BN4O7S/c18-7-13-15-3-1-8(2-4-15)14-11(19)10-5-9-6-16(10)12(20)17(9)24-25(21,22)23/h7-10H,1-6H2,(H,14,19)(H,21,22,23)/p-1/t9-,10-/m0/s1
InChIKeyXMBYGECHYAEQEP-UWVGGRQHSA-M
MW372.17 g/mol
LogP-2.35
Rot. Bonds6

About CID 58530075

CID 58530075 (PubChem CID 58530075) has the molecular formula C12H17BN4O7S- and a molecular weight of 372.17 g/mol.

Molecular Properties

Compound NameCID 58530075
PubChem CID58530075
Molecular FormulaC12H17BN4O7S-
Molecular Weight372.17 g/mol
Exact Mass372.09
IUPAC Name—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1
InChIInChI=1S/C12H18BN4O7S/c18-7-13-15-3-1-8(2-4-15)14-11(19)10-5-9-6-16(10)12(20)17(9)24-25(21,22)23/h7-10H,1-6H2,(H,14,19)(H,21,22,23)/p-1/t9-,10-/m0/s1
InChIKeyXMBYGECHYAEQEP-UWVGGRQHSA-M
XLogP-2.35
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58530075?
The IUPAC name of CID 58530075 (CID 58530075) is not available.
What is the SMILES notation for CID 58530075?
The canonical SMILES for CID 58530075 is O=C[B]N1CCC(NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1.
What is the InChIKey of CID 58530075?
The InChIKey is XMBYGECHYAEQEP-UWVGGRQHSA-M. The full InChI is InChI=1S/C12H18BN4O7S/c18-7-13-15-3-1-8(2-4-15)14-11(19)10-5-9-6-16(10)12(20)17(9)24-25(21,22)23/h7-10H,1-6H2,(H,14,19)(H,21,22,23)/p-1/t9-,10-/m0/s1.
What are the key properties of CID 58530075?
CID 58530075 has a molecular weight of 372.17 g/mol, XLogP of -2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530075 is sourced from PubChem (CID 58530075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).