Molecule

ID:125650

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄
Molecular Mass
267.28108
Exact Mass
267.12190604
Charge
0
InChI
InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKey
SRSPQXBFDCGXIZ-JTQLQIEISA-N
Canonic Smiles
OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)[O-])[NH3+]
Isomeric Smiles
[O-]C(=O)[C@@H]([NH3+])CCC(=O)NNc1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
2.0123265
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.6663451
LogD (pH = 7.4)
-2.6711645
Log P
-2.6664019
Molar Refractivity
91.7363
Polarizability
26.28257
Polar Surface Area
129.13
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation