Molecule

ID:133753

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₆O₃
Molecular Mass
294.30972
Exact Mass
294.14403847
Charge
0
InChI
InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7+,9+,12-/m1/s1
InChIKey
RYSMHWILUNYBFW-VENHTOENSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@H]([C@H]1N)O)n1cnc2c1ncnc2N(C)C
Isomeric Smiles
CN(C)c1c2c(ncn1)n(cn2)[C@H]1[C@H]([C@H]([C@H](O1)CO)N)O
Calculated Properties
JChem
Acid pKa
12.978685
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-4.212318
LogD (pH = 7.4)
-2.7506952
Log P
-1.2608758
Molar Refractivity
74.5813
Polarizability
29.03953
Polar Surface Area
122.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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