Molecule

ID:62235

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀Cl₃N₅
Molecular Mass
352.6904
Exact Mass
351.07842871
Charge
0
InChI
InChI=1S/C13H17N5.3ClH/c1-18-5-4-15-13(18)12-9-3-2-8-6-14-7-10(8)11(9)16-17-12;;;/h4-5,8,10,14H,2-3,6-7H2,1H3,(H,16,17);3*1H
InChIKey
KGQAPFIKHROEGE-UHFFFAOYSA-N
Canonic Smiles
Cn1ccnc1c1[nH]nc2c1CCC1C2CNC1.Cl.Cl.Cl
Isomeric Smiles
c1(c2c(n[nH]1)C1C(CC2)CNC1)c1n(ccn1)C.Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.00163
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.881699
LogD (pH = 7.4)
-2.2682495
Log P
0.68836236
Molar Refractivity
80.5547
Polarizability
26.932428
Polar Surface Area
58.53
Rotatable Bonds
1
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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