Molecule

ID:5637

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇ClN₄O₂
Molecular Mass
414.92838
Exact Mass
414.1822538
Charge
0
InChI
InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChIKey
XPLJEFSRINKZLC-ATVHPVEESA-N
Canonic Smiles
CCN(CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(Cl)cc2)CC
Isomeric Smiles
CCN(CC)CCNC(=O)c1c(C)c([nH]c1C)/C=C\1/c2cc(Cl)ccc2NC1=O
Calculated Properties
JChem
Acid pKa
11.26718
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.16730982
LogD (pH = 7.4)
1.7406214
Log P
3.3887196
Molar Refractivity
120.8547
Polarizability
44.32531
Polar Surface Area
77.23
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.64
LOG S
-4.28
Solubility (Water)
2.20e-02 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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