Molecule

ID:190

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄O₅
Molecular Mass
334.32722
Exact Mass
334.1277197
Charge
0
InChI
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1
InChIKey
NWIBSHFKIJFRCO-WUDYKRTCSA-N
Canonic Smiles
CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N
Isomeric Smiles
O([C@@]12N(C[C@@H]3N[C@H]13)C1=C([C@H]2COC(=O)N)C(=O)C(=C(C1=O)C)N)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.06
LogD (pH = 5.5)
-1.50
Log P
-1.05
Rotatable Bonds
4
H Donor
3
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
5.76
Polar Surface Area
146.89
Polarizability
32.72
Molar Refractivity
83.27
LOG S
-2.44
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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