Molecule

ID:55201

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O₃
Molecular Mass
259.68946
Exact Mass
259.072369
Charge
0
InChI
InChI=1S/C10H13N3O3.ClH/c1-6-3-4-13(11-6)5-8-7(2)16-12-9(8)10(14)15;/h3-5H2,1-2H3,(H,14,15);1H
InChIKey
AMQHHHBCLAMITN-UHFFFAOYSA-N
Canonic Smiles
CC1=NN(CC1)Cc1c(C)onc1C(=O)O.Cl
Isomeric Smiles
o1c(c(c(n1)C(=O)O)CN1N=C(CC1)C)C.Cl
Calculated Properties
JChem
Acid pKa
3.9037545
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3671072
LogD (pH = 7.4)
-2.9652948
Log P
0.050431773
Molar Refractivity
57.5741
Polarizability
21.154501
Polar Surface Area
78.93
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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