CID 174001207

C15H13B2N7O6 — CID 174001207

IUPAC—
SMILES[B]C(O)(O)C(O)(n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)C([B])(O)O
InChIInChI=1S/C15H13B2N7O6/c16-14(26,27)13(25,15(17,28)29)24-11-8(10(18)20-4-21-11)9(23-24)5-1-2-7-6(3-5)22-12(19)30-7/h1-4,25-29H,(H2,19,22)(H2,18,20,21)
InChIKeyQSNMDMVFLDOMSZ-UHFFFAOYSA-N
MW408.94 g/mol
LogP-2.94
Rot. Bonds4

About CID 174001207

CID 174001207 (PubChem CID 174001207) has the molecular formula C15H13B2N7O6 and a molecular weight of 408.94 g/mol.

Molecular Properties

Compound NameCID 174001207
PubChem CID174001207
Molecular FormulaC15H13B2N7O6
Molecular Weight408.94 g/mol
Exact Mass409.11
IUPAC Name—
SMILES[B]C(O)(O)C(O)(n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)C([B])(O)O
InChIInChI=1S/C15H13B2N7O6/c16-14(26,27)13(25,15(17,28)29)24-11-8(10(18)20-4-21-11)9(23-24)5-1-2-7-6(3-5)22-12(19)30-7/h1-4,25-29H,(H2,19,22)(H2,18,20,21)
InChIKeyQSNMDMVFLDOMSZ-UHFFFAOYSA-N
XLogP-2.94
TPSA222.82 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500408.94
LogP ≤ 5-2.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 174001207?
The IUPAC name of CID 174001207 (CID 174001207) is not available.
What is the SMILES notation for CID 174001207?
The canonical SMILES for CID 174001207 is [B]C(O)(O)C(O)(n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)C([B])(O)O.
What is the InChIKey of CID 174001207?
The InChIKey is QSNMDMVFLDOMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13B2N7O6/c16-14(26,27)13(25,15(17,28)29)24-11-8(10(18)20-4-21-11)9(23-24)5-1-2-7-6(3-5)22-12(19)30-7/h1-4,25-29H,(H2,19,22)(H2,18,20,21).
What are the key properties of CID 174001207?
CID 174001207 has a molecular weight of 408.94 g/mol, XLogP of -2.94, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174001207 is sourced from PubChem (CID 174001207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).