Molecule

ID:4893

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈Cl₂N₄O
Molecular Mass
377.26772
Exact Mass
376.08576658
Charge
0
InChI
InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKey
XGUIMGJMQKZRGM-LLVKDONJSA-N
Canonic Smiles
CN1CCC2(CC1)NC(=O)c1c([C@H]2C#N)c2ccc(c(c2n1C)Cl)Cl
Isomeric Smiles
C1CN(C)CCC21NC(=O)c1n(C)c3c(Cl)c(Cl)ccc3c1[C@H]2C#N
Calculated Properties
JChem
Acid pKa
11.740057
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.83672535
LogD (pH = 7.4)
0.9313823
Log P
1.9251549
Molar Refractivity
99.2189
Polarizability
38.574905
Polar Surface Area
61.06
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-3.55
Solubility (Water)
1.07e-01 g/l
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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