Molecule

ID:63990

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O₃
Molecular Mass
219.6256
Exact Mass
219.04106888
Charge
0
InChI
InChI=1S/C7H9N3O3.ClH/c11-6-3-1-4(7(12)13)8-2-5(3)9-10-6;/h4,8H,1-2H2,(H,12,13)(H2,9,10,11);1H
InChIKey
NSCTUHXCVFWVEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NCc2c(C1)c(O)[nH]n2.Cl
Isomeric Smiles
Oc1c2c(CNC(C(=O)O)C2)n[nH]1.Cl
Calculated Properties
JChem
Acid pKa
0.9747475
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.063916
LogD (pH = 7.4)
-5.425137
Log P
-3.032427
Molar Refractivity
42.8449
Polarizability
16.55749
Polar Surface Area
98.24
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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