CID 89410944

C14H21B2N3O4 — CID 89410944

IUPAC—
SMILES[B][C@H]1CC(OC)[C@@H](Cc2cn(C3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C14H21B2N3O4/c1-20-7-12-9(4-13(15)23-12)19-6-8(17-18-19)3-11-10(21-2)5-14(16)22-11/h6,9-14H,3-5,7H2,1-2H3/t9?,10?,11-,12-,13-,14-/m1/s1
InChIKeyBQSLYHVAPLWWMT-LWENGXMVSA-N
MW316.96 g/mol
LogP-0.41
Rot. Bonds6

About CID 89410944

CID 89410944 (PubChem CID 89410944) has the molecular formula C14H21B2N3O4 and a molecular weight of 316.96 g/mol.

Molecular Properties

Compound NameCID 89410944
PubChem CID89410944
Molecular FormulaC14H21B2N3O4
Molecular Weight316.96 g/mol
Exact Mass317.17
IUPAC Name—
SMILES[B][C@H]1CC(OC)[C@@H](Cc2cn(C3C[C@H]([B])O[C@@H]3COC)nn2)O1
InChIInChI=1S/C14H21B2N3O4/c1-20-7-12-9(4-13(15)23-12)19-6-8(17-18-19)3-11-10(21-2)5-14(16)22-11/h6,9-14H,3-5,7H2,1-2H3/t9?,10?,11-,12-,13-,14-/m1/s1
InChIKeyBQSLYHVAPLWWMT-LWENGXMVSA-N
XLogP-0.41
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.96
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89410944?
The IUPAC name of CID 89410944 (CID 89410944) is not available.
What is the SMILES notation for CID 89410944?
The canonical SMILES for CID 89410944 is [B][C@H]1CC(OC)[C@@H](Cc2cn(C3C[C@H]([B])O[C@@H]3COC)nn2)O1.
What is the InChIKey of CID 89410944?
The InChIKey is BQSLYHVAPLWWMT-LWENGXMVSA-N. The full InChI is InChI=1S/C14H21B2N3O4/c1-20-7-12-9(4-13(15)23-12)19-6-8(17-18-19)3-11-10(21-2)5-14(16)22-11/h6,9-14H,3-5,7H2,1-2H3/t9?,10?,11-,12-,13-,14-/m1/s1.
What are the key properties of CID 89410944?
CID 89410944 has a molecular weight of 316.96 g/mol, XLogP of -0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89410944 is sourced from PubChem (CID 89410944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).