Molecule

ID:59944

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)/t10-/m0/s1
InChIKey
RSYYQCDERUOEFI-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N
Isomeric Smiles
C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.46
LogD (pH = 5.5)
-1.46
Log P
-1.46
Rotatable Bonds
7
H Donor
5
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
12.07
Polar Surface Area
128.30
Polarizability
29.10
Molar Refractivity
84.04
LOG S
-2.50
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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