Molecule

ID:105616

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂CrN₃O₆
Molecular Mass
418.30048
Exact Mass
418.01311762
Charge
0
InChI
InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
InChIKey
CBDQOLKNTOMMTL-UHFFFAOYSA-K
Canonic Smiles
O=C(c1ccccn1)O[Cr](OC(=O)c1ccccn1)OC(=O)c1ccccn1
Isomeric Smiles
O=C(O[Cr](OC(=O)c1ccccn1)OC(=O)c1ccccn1)c1ccccn1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.5317528
LogD (pH = 7.4)
1.532688
Log P
1.5327
Molar Refractivity
89.5731
Polarizability
38.018597
Polar Surface Area
117.57
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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