Molecule

ID:23881

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₄O₂
Molecular Mass
336.81654
Exact Mass
336.13530361
Charge
0
InChI
InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-11-4-5-18-14(11)19-10-12(13)17/h4-5,10H,6-9H2,1-3H3,(H,18,19)
InChIKey
FEWUCEHHFRLIFW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1c(Cl)cnc2c1cc[nH]2)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1N1CCN(CC1)C(=O)OC(C)(C)C)cc[nH]2)Cl
Calculated Properties
JChem
Acid pKa
14.503911
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1595948
LogD (pH = 7.4)
2.665339
Log P
2.6811507
Molar Refractivity
89.9241
Polarizability
34.756943
Polar Surface Area
61.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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