Molecule

ID:130847

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃Cl₃N₆O₂
Molecular Mass
579.94892
Exact Mass
578.17305737
Charge
0
InChI
InChI=1S/C27H28N6O.3ClH.H2O/c1-32-10-12-33(13-11-32)22-5-9-25-21(15-22)17-29-27(31-25)19-4-8-24-20(14-19)16-28-26(30-24)18-2-6-23(34)7-3-18;;;;/h2-9,14-15,34H,10-13,16-17H2,1H3,(H,28,30)(H,29,31);3*1H;1H2
InChIKey
OWRSPPSBNWJJAR-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc2c(c1)CN=C(N2)c1ccc2c(c1)CN=C(N2)c1ccc(cc1)O.O.Cl.Cl.Cl
Isomeric Smiles
CN1CCN(CC1)c1ccc2c(c1)CN=C(N2)c1ccc2c(c1)CN=C(N2)c1ccc(cc1)O.O.Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
8.88762
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.6212612
LogD (pH = 7.4)
2.4976797
Log P
3.318285
Molar Refractivity
140.6014
Polarizability
50.867336
Polar Surface Area
75.49
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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