CID 137084285

C13H16BBrN3O3S — CID 137084285

IUPAC—
SMILESCN1C(=O)[C@H](CCO)[C@@](C)(c2cc(Br)cs2)NC1=N[B]C=O
InChIInChI=1S/C13H16BBrN3O3S/c1-13(10-5-8(15)6-22-10)9(3-4-19)11(21)18(2)12(16-13)17-14-7-20/h5-7,9,19H,3-4H2,1-2H3,(H,16,17)/t9-,13-/m0/s1
InChIKeyGZYOTARGTGVZQW-ZANVPECISA-N
MW385.07 g/mol
LogP0.95
Rot. Bonds5

About CID 137084285

CID 137084285 (PubChem CID 137084285) has the molecular formula C13H16BBrN3O3S and a molecular weight of 385.07 g/mol.

Molecular Properties

Compound NameCID 137084285
PubChem CID137084285
Molecular FormulaC13H16BBrN3O3S
Molecular Weight385.07 g/mol
Exact Mass384.02
IUPAC Name—
SMILESCN1C(=O)[C@H](CCO)[C@@](C)(c2cc(Br)cs2)NC1=N[B]C=O
InChIInChI=1S/C13H16BBrN3O3S/c1-13(10-5-8(15)6-22-10)9(3-4-19)11(21)18(2)12(16-13)17-14-7-20/h5-7,9,19H,3-4H2,1-2H3,(H,16,17)/t9-,13-/m0/s1
InChIKeyGZYOTARGTGVZQW-ZANVPECISA-N
XLogP0.95
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.07
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137084285?
The IUPAC name of CID 137084285 (CID 137084285) is not available.
What is the SMILES notation for CID 137084285?
The canonical SMILES for CID 137084285 is CN1C(=O)[C@H](CCO)[C@@](C)(c2cc(Br)cs2)NC1=N[B]C=O.
What is the InChIKey of CID 137084285?
The InChIKey is GZYOTARGTGVZQW-ZANVPECISA-N. The full InChI is InChI=1S/C13H16BBrN3O3S/c1-13(10-5-8(15)6-22-10)9(3-4-19)11(21)18(2)12(16-13)17-14-7-20/h5-7,9,19H,3-4H2,1-2H3,(H,16,17)/t9-,13-/m0/s1.
What are the key properties of CID 137084285?
CID 137084285 has a molecular weight of 385.07 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137084285 is sourced from PubChem (CID 137084285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).