Molecule

ID:129160

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₃N₅O
Molecular Mass
400.69014
Exact Mass
399.0420432
Charge
0
InChI
InChI=1S/C16H16Cl3N5O/c1-3-8-6-24-15(20-8)12-14(23(2)16(24)25)22-13(21-12)9-4-7(17)5-10(18)11(9)19/h4-5,8,12,14H,3,6H2,1-2H3,(H,21,22)
InChIKey
CEXIRRQWHTZMPM-UHFFFAOYSA-N
Canonic Smiles
CCC1CN2C(=N1)C1NC(=NC1N(C2=O)C)c1cc(Cl)cc(c1Cl)Cl
Isomeric Smiles
Clc1cc(Cl)cc(c1Cl)C1=NC2C(N1)C1=NC(CN1C(=O)N2C)CC
Calculated Properties
JChem
Acid pKa
13.66867
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3773966
LogD (pH = 7.4)
3.4026291
Log P
3.40296
Molar Refractivity
96.7133
Polarizability
37.291634
Polar Surface Area
60.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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