Molecule

ID:37552

General Information
Structure
Molecular Formula
C₇H₁₀ClN₃O₂
Molecular Mass
203.6262
Exact Mass
203.04615426
Charge
0
InChI
InChI=1S/C7H9N3O2.ClH/c11-6-4-1-2-8-3-5(4)9-7(12)10-6;/h8H,1-3H2,(H2,9,10,11,12);1H
InChIKey
GFPQSICRFBUVLZ-UHFFFAOYSA-N
Canonic Smiles
C1NCCc2c1[nH]c(=O)[nH]c2=O.Cl
Isomeric Smiles
c1(=O)[nH]c(=O)[nH]c2c1CCNC2.Cl
Calculated Properties
JChem
Acid pKa
9.978846
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-4.2511225
LogD (pH = 7.4)
-2.5785875
Log P
-1.636709
Molar Refractivity
42.3897
Polarizability
15.940933
Polar Surface Area
70.23
Rotatable Bonds
0
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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