Molecule

ID:85765

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄O₃
Molecular Mass
278.30702
Exact Mass
278.13789046
Charge
0
InChI
InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)
InChIKey
RSYYQCDERUOEFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N
Isomeric Smiles
N(C(=O)c1ccccc1)C(C(=O)O)CCCNC(=N)N
Calculated Properties
JChem
Acid pKa
3.4982235
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.4644277
LogD (pH = 7.4)
-1.460911
Log P
-1.4609042
Molar Refractivity
84.0374
Polarizability
27.784143
Polar Surface Area
128.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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