Molecule

ID:2933

General Information
Structure
Molecular Formula
C₇H₁₅N₃O₃
Molecular Mass
189.2123
Exact Mass
189.11134136
Charge
0
InChI
InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey
ZTTQHTAQUGLWNQ-YFKPBYRVSA-N
Canonic Smiles
N[C@H](C(=O)O)CCNC(=O)CCN
Isomeric Smiles
NCCC(=O)NCC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3521132
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-7.649891
LogD (pH = 7.4)
-6.2144165
Log P
-5.1007776
Molar Refractivity
46.0668
Polarizability
18.479893
Polar Surface Area
118.44
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.62
LOG S
-0.83
Solubility (Water)
2.83e+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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