Molecule

ID:2175

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆N₂O₃
Molecular Mass
176.21354
Exact Mass
176.11609238
Charge
0
InChI
InChI=1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1
InChIKey
XHKWPAAHPLALGC-LURJTMIESA-N
Canonic Smiles
OC[C@H](CCCCNC(=O)O)N
Isomeric Smiles
N[C@H](CO)CCCCNC(=O)O
Calculated Properties
JChem
Acid pKa
4.128535
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-3.0160525
LogD (pH = 7.4)
-3.0027754
Log P
-3.002158
Molar Refractivity
44.2404
Polarizability
17.488214
Polar Surface Area
95.58
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.72
LOG S
-0.83
Solubility (Water)
2.63e+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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