Molecule

ID:90744

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H15N3O.2ClH/c15-11(9-3-1-5-12-7-9)14-10-4-2-6-13-8-10;;/h1,3,5,7,10,13H,2,4,6,8H2,(H,14,15);2*1H/t10-;;/m1../s1
InChIKey
JVHFVOGSQHRSNR-YQFADDPSSA-N
Canonic Smiles
O=C(c1cccnc1)N[C@@H]1CCCNC1.Cl.Cl
Isomeric Smiles
n1cccc(c1)C(=O)N[C@H]1CNCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.931206
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.2497127
LogD (pH = 7.4)
-2.164512
Log P
-0.068949126
Molar Refractivity
57.8118
Polarizability
22.268919
Polar Surface Area
54.02
Rotatable Bonds
2
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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