Molecule

ID:42906

General Information
Structure
Molecular Formula
C₁₄H₁₉ClN₄O₃
Molecular Mass
326.77866
Exact Mass
326.11456817
Charge
0
InChI
InChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-4-18(5-7-19)12-10(8-20)11(15)16-9-17-12/h8-9H,4-7H2,1-3H3
InChIKey
HZMJRORUNMFDSX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)ncnc1N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(c(ncn1)Cl)C=O)N1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.03607
LogD (pH = 7.4)
2.036224
Log P
2.0362258
Molar Refractivity
85.665
Polarizability
31.394062
Polar Surface Area
75.63
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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