CID 10906384

C23H19FeNO3S+2 — CID 10906384

IUPAC—
SMILESCc1ccc([S@@](=O)[C]2[CH][CH][CH][C]2c2ccccc2[N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H14NO3S.C5H5.Fe/c1-13-9-11-14(12-10-13)23(22)18-8-4-6-16(18)15-5-2-3-7-17(15)19(20)21;1-2-4-5-3-1;/h2-12H,1H3;1-5H;/q;;+2/t23-;;/m1../s1
InChIKeyBILAQKATVCDGOC-MQWQBNKOSA-N
MW445.32 g/mol
LogP4.81
Rot. Bonds4

About CID 10906384

CID 10906384 (PubChem CID 10906384) has the molecular formula C23H19FeNO3S+2 and a molecular weight of 445.32 g/mol.

Molecular Properties

Compound NameCID 10906384
PubChem CID10906384
Molecular FormulaC23H19FeNO3S+2
Molecular Weight445.32 g/mol
Exact Mass445.04
IUPAC Name—
SMILESCc1ccc([S@@](=O)[C]2[CH][CH][CH][C]2c2ccccc2[N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H14NO3S.C5H5.Fe/c1-13-9-11-14(12-10-13)23(22)18-8-4-6-16(18)15-5-2-3-7-17(15)19(20)21;1-2-4-5-3-1;/h2-12H,1H3;1-5H;/q;;+2/t23-;;/m1../s1
InChIKeyBILAQKATVCDGOC-MQWQBNKOSA-N
XLogP4.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 10906384 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 10906384?
The IUPAC name of CID 10906384 (CID 10906384) is not available.
What is the SMILES notation for CID 10906384?
The canonical SMILES for CID 10906384 is Cc1ccc([S@@](=O)[C]2[CH][CH][CH][C]2c2ccccc2[N+](=O)[O-])cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10906384?
The InChIKey is BILAQKATVCDGOC-MQWQBNKOSA-N. The full InChI is InChI=1S/C18H14NO3S.C5H5.Fe/c1-13-9-11-14(12-10-13)23(22)18-8-4-6-16(18)15-5-2-3-7-17(15)19(20)21;1-2-4-5-3-1;/h2-12H,1H3;1-5H;/q;;+2/t23-;;/m1../s1.
What are the key properties of CID 10906384?
CID 10906384 has a molecular weight of 445.32 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10906384 is sourced from PubChem (CID 10906384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).