Molecule

ID:80964

General Information
Structure
Molecular Formula
C₁₄H₁₆ClN₃O₂
Molecular Mass
293.74874
Exact Mass
293.09310445
Charge
0
InChI
InChI=1S/C14H16ClN3O2/c1-14(10-8-9(15)6-7-13(10)19)17-16-11-4-2-3-5-12(11)18(14)20/h6-8,17,19H,2-5H2,1H3
InChIKey
ZERPBGYFYINPFQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C1(C)NN=C2C(=[N+]1[O-])CCCC2)O
Isomeric Smiles
[N+]1(=C2C(=NNC1(c1cc(ccc1O)Cl)C)CCCC2)[O-]
Calculated Properties
JChem
Acid pKa
7.8667545
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.6144135
LogD (pH = 7.4)
3.4930356
Log P
3.6196535
Molar Refractivity
89.4607
Polarizability
29.462282
Polar Surface Area
73.37
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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