Molecule

ID:1603

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂N₄O₃
Molecular Mass
176.17378
Exact Mass
176.09094026
Charge
0
InChI
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
InChIKey
FSBIGDSBMBYOPN-VKHMYHEASA-N
Canonic Smiles
NC(=N)NOCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCONC(=N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.103241
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-6.407742
LogD (pH = 7.4)
-5.1360126
Log P
-3.7018805
Molar Refractivity
61.2436
Polarizability
15.848996
Polar Surface Area
134.45
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.86
LOG S
-1.8
Solubility (Water)
2.77e+00 g/l
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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