Molecule
ID:87490
General Information
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-3-10-6(8)5(4)9/h2-3H,9H2,1H3
InChIKey
KSZMBXHYSQDICN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccnc(c1N)Cl
Isomeric Smiles
n1c(c(c(cc1)C(=O)OC)N)Cl
Calculated Properties
JChem
Acid pKa
19.72749
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4043458
LogD (pH = 7.4)
1.4043462
Log P
1.4043462
Molar Refractivity
46.4929
Polarizability
17.031553
Polar Surface Area
65.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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