CID 153378305

C9H17BNO3 — CID 153378305

IUPAC—
SMILESN[C@@]1(C(=O)O)CCC[C@@H]1CCC[B]O
InChIInChI=1S/C9H17BNO3/c11-9(8(12)13)5-1-3-7(9)4-2-6-10-14/h7,14H,1-6,11H2,(H,12,13)/t7-,9+/m1/s1
InChIKeyJFWAFRDDTPEKSG-APPZFPTMSA-N
MW198.05 g/mol
LogP0.38
Rot. Bonds5

About CID 153378305

CID 153378305 (PubChem CID 153378305) has the molecular formula C9H17BNO3 and a molecular weight of 198.05 g/mol.

Molecular Properties

Compound NameCID 153378305
PubChem CID153378305
Molecular FormulaC9H17BNO3
Molecular Weight198.05 g/mol
Exact Mass198.13
IUPAC Name—
SMILESN[C@@]1(C(=O)O)CCC[C@@H]1CCC[B]O
InChIInChI=1S/C9H17BNO3/c11-9(8(12)13)5-1-3-7(9)4-2-6-10-14/h7,14H,1-6,11H2,(H,12,13)/t7-,9+/m1/s1
InChIKeyJFWAFRDDTPEKSG-APPZFPTMSA-N
XLogP0.38
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153378305?
The IUPAC name of CID 153378305 (CID 153378305) is not available.
What is the SMILES notation for CID 153378305?
The canonical SMILES for CID 153378305 is N[C@@]1(C(=O)O)CCC[C@@H]1CCC[B]O.
What is the InChIKey of CID 153378305?
The InChIKey is JFWAFRDDTPEKSG-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17BNO3/c11-9(8(12)13)5-1-3-7(9)4-2-6-10-14/h7,14H,1-6,11H2,(H,12,13)/t7-,9+/m1/s1.
What are the key properties of CID 153378305?
CID 153378305 has a molecular weight of 198.05 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153378305 is sourced from PubChem (CID 153378305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).