Molecule

ID:67863

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O₂
Molecular Mass
202.63814
Exact Mass
202.05090528
Charge
0
InChI
InChI=1S/C8H10N2O2.ClH/c1-12-8(11)6-2-3-10-7(4-6)5-9;/h2-4H,5,9H2,1H3;1H
InChIKey
YYGVAWOBVTZCHF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccnc(c1)CN.Cl
Isomeric Smiles
c1(cc(ccn1)C(=O)OC)CN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.664456
LogD (pH = 7.4)
-1.025112
Log P
-0.03370932
Molar Refractivity
43.8776
Polarizability
17.226246
Polar Surface Area
65.21
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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