CID 178106917

C14H21BKN5O3 — CID 178106917

IUPAC—
SMILES[B]C(O)Oc1n[nH]c2nc(C)nc(N3CCC[C@](C)(O)C3)c12.[CH3-].[K+]
InChIInChI=1S/C13H18BN5O3.CH3.K/c1-7-15-9-8(11(18-17-9)22-12(14)20)10(16-7)19-5-3-4-13(2,21)6-19;;/h12,20-21H,3-6H2,1-2H3,(H,15,16,17,18);1H3;/q;-1;+1/t12?,13-;;/m0../s1
InChIKeyJPOFWKFLUYEOBM-RIWFDJIXSA-N
MW357.26 g/mol
LogP-2.71
Rot. Bonds3

About CID 178106917

CID 178106917 (PubChem CID 178106917) has the molecular formula C14H21BKN5O3 and a molecular weight of 357.26 g/mol.

Molecular Properties

Compound NameCID 178106917
PubChem CID178106917
Molecular FormulaC14H21BKN5O3
Molecular Weight357.26 g/mol
Exact Mass357.14
IUPAC Name—
SMILES[B]C(O)Oc1n[nH]c2nc(C)nc(N3CCC[C@](C)(O)C3)c12.[CH3-].[K+]
InChIInChI=1S/C13H18BN5O3.CH3.K/c1-7-15-9-8(11(18-17-9)22-12(14)20)10(16-7)19-5-3-4-13(2,21)6-19;;/h12,20-21H,3-6H2,1-2H3,(H,15,16,17,18);1H3;/q;-1;+1/t12?,13-;;/m0../s1
InChIKeyJPOFWKFLUYEOBM-RIWFDJIXSA-N
XLogP-2.71
TPSA107.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178106917?
The IUPAC name of CID 178106917 (CID 178106917) is not available.
What is the SMILES notation for CID 178106917?
The canonical SMILES for CID 178106917 is [B]C(O)Oc1n[nH]c2nc(C)nc(N3CCC[C@](C)(O)C3)c12.[CH3-].[K+].
What is the InChIKey of CID 178106917?
The InChIKey is JPOFWKFLUYEOBM-RIWFDJIXSA-N. The full InChI is InChI=1S/C13H18BN5O3.CH3.K/c1-7-15-9-8(11(18-17-9)22-12(14)20)10(16-7)19-5-3-4-13(2,21)6-19;;/h12,20-21H,3-6H2,1-2H3,(H,15,16,17,18);1H3;/q;-1;+1/t12?,13-;;/m0../s1.
What are the key properties of CID 178106917?
CID 178106917 has a molecular weight of 357.26 g/mol, XLogP of -2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178106917 is sourced from PubChem (CID 178106917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).