CID 178106918

C13H18BN5O3 — CID 178106918

IUPAC—
SMILES[B]C(O)Oc1n[nH]c2nc(C)nc(N3CCC[C@](C)(O)C3)c12
InChIInChI=1S/C13H18BN5O3/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)/t12?,13-/m0/s1
InChIKeyHANRKIRCGBWZMB-ABLWVSNPSA-N
MW303.13 g/mol
LogP-0.16
Rot. Bonds3

About CID 178106918

CID 178106918 (PubChem CID 178106918) has the molecular formula C13H18BN5O3 and a molecular weight of 303.13 g/mol.

Molecular Properties

Compound NameCID 178106918
PubChem CID178106918
Molecular FormulaC13H18BN5O3
Molecular Weight303.13 g/mol
Exact Mass303.15
IUPAC Name—
SMILES[B]C(O)Oc1n[nH]c2nc(C)nc(N3CCC[C@](C)(O)C3)c12
InChIInChI=1S/C13H18BN5O3/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)/t12?,13-/m0/s1
InChIKeyHANRKIRCGBWZMB-ABLWVSNPSA-N
XLogP-0.16
TPSA107.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 178106918 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 178106918?
The IUPAC name of CID 178106918 (CID 178106918) is not available.
What is the SMILES notation for CID 178106918?
The canonical SMILES for CID 178106918 is [B]C(O)Oc1n[nH]c2nc(C)nc(N3CCC[C@](C)(O)C3)c12.
What is the InChIKey of CID 178106918?
The InChIKey is HANRKIRCGBWZMB-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H18BN5O3/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)/t12?,13-/m0/s1.
What are the key properties of CID 178106918?
CID 178106918 has a molecular weight of 303.13 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178106918 is sourced from PubChem (CID 178106918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).