Molecule

ID:3529

General Information
Structure
Molecular Formula
C₉H₁₉N₄O₂+
Molecular Mass
215.27276
Exact Mass
215.15080087
Charge
1
InChI
InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
InChIKey
ZPQWZDPOLXVMOU-ZETCQYMHSA-O
Canonic Smiles
N/C(=[NH+]\CC=C)/NCCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCCN/C(=[NH+]/CC=C)/N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3417144
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-5.1117086
LogD (pH = 7.4)
-3.8875618
Log P
-2.224348
Molar Refractivity
68.7825
Polarizability
22.421227
Polar Surface Area
115.34
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.37
LOG S
-1.46
Solubility (Water)
8.62e+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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