Molecule

ID:85544

General Information
Structure
Molecular Formula
C₁₅H₁₄ClN₃O
Molecular Mass
287.74416
Exact Mass
287.08253976
Charge
0
InChI
InChI=1S/C15H14ClN3O/c1-9-2-4-10(5-3-9)15-18-13-7-6-11(16)8-12(13)14(17)19(15)20/h2-8,15,18H,17H2,1H3
InChIKey
YRALIEWPQCZCAN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C1Nc2ccc(cc2C(=[N+]1[O-])N)Cl
Isomeric Smiles
[N+]1(=C(c2c(ccc(c2)Cl)NC1c1ccc(cc1)C)N)[O-]
Calculated Properties
JChem
Acid pKa
10.659459
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2696962
LogD (pH = 7.4)
3.2694743
Log P
3.2697012
Molar Refractivity
83.0904
Polarizability
30.037867
Polar Surface Area
66.8
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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