Molecule

ID:42907

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClN₄O₃
Molecular Mass
328.79454
Exact Mass
328.13021823
Charge
0
InChI
InChI=1S/C14H21ClN4O3/c1-14(2,3)22-13(21)19-6-4-18(5-7-19)12-10(8-20)11(15)16-9-17-12/h9,20H,4-8H2,1-3H3
InChIKey
IFMZXONHGLMRMM-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Cl)ncnc1N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(c(ncn1)Cl)CO)N1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
14.017055
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5558944
LogD (pH = 7.4)
1.5563675
Log P
1.5563736
Molar Refractivity
85.8969
Polarizability
31.932863
Polar Surface Area
78.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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