Molecule

ID:5793

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClN₄O
Molecular Mass
328.79608
Exact Mass
328.10908886
Charge
0
InChI
InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
InChIKey
LPFQFJAOMCGYCP-GFCCVEGCSA-N
Canonic Smiles
N#C[C@@H]1c2c(C(=O)NC31CCNCC3)n(c1c2ccc(c1)Cl)C
Isomeric Smiles
C1CNCCC21NC(=O)c1n(C)c3cc(Cl)ccc3c1[C@H]2C#N
Calculated Properties
JChem
Acid pKa
11.842026
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2807636
LogD (pH = 7.4)
-1.5759848
Log P
0.77841455
Molar Refractivity
89.1194
Polarizability
34.79681
Polar Surface Area
69.85
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.32
LOG S
-3.37
Solubility (Water)
1.41e-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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