Molecule

ID:55409

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O₂
Molecular Mass
203.6262
Exact Mass
203.04615426
Charge
0
InChI
InChI=1S/C7H9N3O2.ClH/c11-7(12)6-4-3-8-2-1-5(4)9-10-6;/h8H,1-3H2,(H,9,10)(H,11,12);1H
InChIKey
IHVOBNKRCWELIG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1CNCC2.Cl
Isomeric Smiles
C1CNCc2c1[nH]nc2C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
2.960201
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.9901102
LogD (pH = 7.4)
-3.0327394
Log P
-2.99014
Molar Refractivity
42.8589
Polarizability
15.791432
Polar Surface Area
78.01
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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