Molecule

ID:2797

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₄O₃
Molecular Mass
216.23764
Exact Mass
216.12224039
Charge
0
InChI
InChI=1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5+,7+/m1/s1
InChIKey
MOTCYKZNVUEYFO-ZDLURKLDSA-N
Canonic Smiles
C[C@H]([C@H]1N[C@H](C(=O)N1CC(=O)O)CN)N
Isomeric Smiles
C[C@@H](N)[C@H]1N[C@@H](CN)C(=O)N1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6800601
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-7.1510735
LogD (pH = 7.4)
-5.4615226
Log P
-5.0590897
Molar Refractivity
51.3105
Polarizability
21.124552
Polar Surface Area
121.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.26
LOG S
-0.56
Solubility (Water)
5.95e+01 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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