Molecule

ID:103077

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁ClN₄O
Molecular Mass
332.82784
Exact Mass
332.14038899
Charge
0
InChI
InChI=1S/C17H21N4O.ClH/c1-4-21(5-2)14-9-15-13(6-10(14)3)20-17-12(19)7-11(18)8-16(17)22-15;/h6-9H,4-5,18-19H2,1-3H3;1H/q+1;/p-1
InChIKey
XBFUWVRRUMSFPH-UHFFFAOYSA-M
Canonic Smiles
CCN(c1cc2[o+]c3cc(N)cc(c3nc2cc1C)N)CC.[Cl-]
Isomeric Smiles
[Cl-].CCN(CC)c1cc2[o+]c3c(nc2cc1C)c(N)cc(N)c3
Calculated Properties
JChem
Acid pKa
15.629827
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2464466
LogD (pH = 7.4)
3.246549
Log P
3.2465503
Molar Refractivity
92.0809
Polarizability
35.579414
Polar Surface Area
81.31
Rotatable Bonds
3
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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