Molecule

ID:2033

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1
InChIKey
JUDQOTGDEFNIKF-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](Cc1c[nH]c2c1c(N)ccc2)N
Isomeric Smiles
N[C@@H](Cc1c[nH]c2cccc(N)c12)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2005987
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.2114046
LogD (pH = 7.4)
-2.2704058
Log P
-2.2201152
Molar Refractivity
59.395
Polarizability
23.910294
Polar Surface Area
102.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.35
LOG S
-1.72
Solubility (Water)
4.17e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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