Molecule

ID:130912

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₃
Molecular Mass
174.19766
Exact Mass
174.10044232
Charge
0
InChI
InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey
STKYPAFSDFAEPH-LURJTMIESA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)O)C(C)C
Isomeric Smiles
CC(C)[C@@H](C(=O)O)NC(=O)CN
Calculated Properties
JChem
LogD (pH = 7.4)
-3.12
LogD (pH = 5.5)
-3.06
Log P
-3.06
Rotatable Bonds
4
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.81
Polar Surface Area
92.42
Polarizability
17.62
Molar Refractivity
42.30
LOG S
-1.04
Data Source
Names and Identifiers
Registration numbers
Properties
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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