Molecule

ID:62263

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₄O
Molecular Mass
318.80126
Exact Mass
318.12473893
Charge
0
InChI
InChI=1S/C16H18N4O.ClH/c17-15(21)16(5-2-6-20-16)8-12-3-1-4-13(7-12)14-9-18-11-19-10-14;/h1,3-4,7,9-11,20H,2,5-6,8H2,(H2,17,21);1H
InChIKey
OSTCOKGHRVYHCM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CCCN1)Cc1cccc(c1)c1cncnc1.Cl
Isomeric Smiles
C1(C(=O)N)(NCCC1)Cc1cc(c2cncnc2)ccc1.Cl
Calculated Properties
JChem
Acid pKa
15.735539
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2742863
LogD (pH = 7.4)
-1.2367109
Log P
0.90872324
Molar Refractivity
81.0193
Polarizability
32.558987
Polar Surface Area
80.9
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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