CID 58530043

C13H19BN4O7S- — CID 58530043

IUPAC—
SMILESO=C[B]N1CCC[C@H](NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1
InChIInChI=1S/C13H20BN4O7S/c19-8-14-16-4-1-2-9(3-5-16)15-12(20)11-6-10-7-17(11)13(21)18(10)25-26(22,23)24/h8-11H,1-7H2,(H,15,20)(H,22,23,24)/p-1/t9-,10-,11-/m0/s1
InChIKeyKBFHVJFWCITBNS-DCAQKATOSA-M
MW386.20 g/mol
LogP-1.96
Rot. Bonds6

About CID 58530043

CID 58530043 (PubChem CID 58530043) has the molecular formula C13H19BN4O7S- and a molecular weight of 386.20 g/mol.

Molecular Properties

Compound NameCID 58530043
PubChem CID58530043
Molecular FormulaC13H19BN4O7S-
Molecular Weight386.20 g/mol
Exact Mass386.11
IUPAC Name—
SMILESO=C[B]N1CCC[C@H](NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1
InChIInChI=1S/C13H20BN4O7S/c19-8-14-16-4-1-2-9(3-5-16)15-12(20)11-6-10-7-17(11)13(21)18(10)25-26(22,23)24/h8-11H,1-7H2,(H,15,20)(H,22,23,24)/p-1/t9-,10-,11-/m0/s1
InChIKeyKBFHVJFWCITBNS-DCAQKATOSA-M
XLogP-1.96
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 5-1.96
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 58530043?
The IUPAC name of CID 58530043 (CID 58530043) is not available.
What is the SMILES notation for CID 58530043?
The canonical SMILES for CID 58530043 is O=C[B]N1CCC[C@H](NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1.
What is the InChIKey of CID 58530043?
The InChIKey is KBFHVJFWCITBNS-DCAQKATOSA-M. The full InChI is InChI=1S/C13H20BN4O7S/c19-8-14-16-4-1-2-9(3-5-16)15-12(20)11-6-10-7-17(11)13(21)18(10)25-26(22,23)24/h8-11H,1-7H2,(H,15,20)(H,22,23,24)/p-1/t9-,10-,11-/m0/s1.
What are the key properties of CID 58530043?
CID 58530043 has a molecular weight of 386.20 g/mol, XLogP of -1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530043 is sourced from PubChem (CID 58530043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).