Molecule

ID:3505

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆ClN₃O
Molecular Mass
361.82424
Exact Mass
361.09818983
Charge
0
InChI
InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)
InChIKey
FEKRWNWZMOSVBX-UHFFFAOYSA-N
Canonic Smiles
Oc1c(cccc1c1ccccc1)c1[nH]c2c(c1)cc(c(c2)Cl)C(=N)N
Isomeric Smiles
c1(c(cc2c(c1)cc([nH]2)c1cccc(c1O)c1ccccc1)Cl)C(=N)N
Calculated Properties
JChem
Acid pKa
9.268178
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
2.1031668
LogD (pH = 7.4)
2.5763996
Log P
3.973292
Molar Refractivity
115.7526
Polarizability
43.729664
Polar Surface Area
85.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-6.13
Solubility (Water)
2.97e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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