Molecule

ID:83754

General Information
Structure
Molecular Formula
C₁₆H₁₆Cl₃N₅O
Molecular Mass
400.69014
Exact Mass
399.0420432
Charge
0
InChI
InChI=1S/C16H16Cl3N5O/c17-16(18,19)14(25)13(11-23-9-5-2-6-10-23)15-20-21-22-24(15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKey
SOJITAIZKOFYLM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)/C(=C\N1CCCCC1)/c1nnnn1c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(nnn1)/C(=C/N1CCCCC1)/C(=O)C(Cl)(Cl)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.134838
LogD (pH = 7.4)
4.1363993
Log P
4.1364193
Molar Refractivity
103.0678
Polarizability
38.1528
Polar Surface Area
63.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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