Molecule

ID:129209

General Information
Structure
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c1-6-10(16)14-11-13-9-4-2-3-8(12)7(9)5-15(6)11/h2-4,6H,5H2,1H3,(H,13,14,16)/t6-/m1/s1
InChIKey
BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Canonic Smiles
O=C1N=C2N([C@@H]1C)Cc1c(N2)cccc1Cl
Isomeric Smiles
Clc1cccc2c1CN1C(=NC(=O)[C@H]1C)N2
Calculated Properties
JChem
Acid pKa
6.1284704
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5569943
LogD (pH = 7.4)
0.3603554
Log P
1.6486945
Molar Refractivity
62.5063
Polarizability
23.05767
Polar Surface Area
44.7
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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