Molecule

ID:36245

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₄O₃
Molecular Mass
304.3443
Exact Mass
304.15354052
Charge
0
InChI
InChI=1S/C15H20N4O3/c1-15(2)10(11(15)13(21)22)12(20)18-6-8-19(9-7-18)14-16-4-3-5-17-14/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)
InChIKey
RTOGGNKEKCMWCV-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C(C1(C)C)C(=O)O)N1CCN(CC1)c1ncccn1
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCN(c2ncccn2)CC1)(C)C
Calculated Properties
JChem
Acid pKa
4.080671
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.0270438
LogD (pH = 7.4)
-2.667573
Log P
0.1149088
Molar Refractivity
80.081
Polarizability
30.276064
Polar Surface Area
86.63
Rotatable Bonds
3
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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