CID 163738749

C13H23BN3O5Os — CID 163738749

IUPAC—
SMILES[B][C@@H]1O[C@H]([CH2-])C(O)C1OCCN(CC(=O)NC)CC(=O)NC.[Os+]
InChIInChI=1S/C13H23BN3O5.Os/c1-8-11(20)12(13(14)22-8)21-5-4-17(6-9(18)15-2)7-10(19)16-3;/h8,11-13,20H,1,4-7H2,2-3H3,(H,15,18)(H,16,19);/q-1;+1/t8-,11?,12?,13-;/m1./s1
InChIKeyNLBKEFKQXBEOKE-HYZAKEKXSA-N
MW502.39 g/mol
LogP-2.75
Rot. Bonds8

About CID 163738749

CID 163738749 (PubChem CID 163738749) has the molecular formula C13H23BN3O5Os and a molecular weight of 502.39 g/mol.

Molecular Properties

Compound NameCID 163738749
PubChem CID163738749
Molecular FormulaC13H23BN3O5Os
Molecular Weight502.39 g/mol
Exact Mass504.13
IUPAC Name—
SMILES[B][C@@H]1O[C@H]([CH2-])C(O)C1OCCN(CC(=O)NC)CC(=O)NC.[Os+]
InChIInChI=1S/C13H23BN3O5.Os/c1-8-11(20)12(13(14)22-8)21-5-4-17(6-9(18)15-2)7-10(19)16-3;/h8,11-13,20H,1,4-7H2,2-3H3,(H,15,18)(H,16,19);/q-1;+1/t8-,11?,12?,13-;/m1./s1
InChIKeyNLBKEFKQXBEOKE-HYZAKEKXSA-N
XLogP-2.75
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 5-2.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163738749?
The IUPAC name of CID 163738749 (CID 163738749) is not available.
What is the SMILES notation for CID 163738749?
The canonical SMILES for CID 163738749 is [B][C@@H]1O[C@H]([CH2-])C(O)C1OCCN(CC(=O)NC)CC(=O)NC.[Os+].
What is the InChIKey of CID 163738749?
The InChIKey is NLBKEFKQXBEOKE-HYZAKEKXSA-N. The full InChI is InChI=1S/C13H23BN3O5.Os/c1-8-11(20)12(13(14)22-8)21-5-4-17(6-9(18)15-2)7-10(19)16-3;/h8,11-13,20H,1,4-7H2,2-3H3,(H,15,18)(H,16,19);/q-1;+1/t8-,11?,12?,13-;/m1./s1.
What are the key properties of CID 163738749?
CID 163738749 has a molecular weight of 502.39 g/mol, XLogP of -2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163738749 is sourced from PubChem (CID 163738749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).