Molecule

ID:136804

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O₅
Molecular Mass
256.25514
Exact Mass
256.10592162
Charge
0
InChI
InChI=1S/C11H14N2O4.H2O/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7;/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17);1H2/t9-;/m0./s1
InChIKey
HWTGMUQZDXXXDC-FVGYRXGTSA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O.O
Isomeric Smiles
c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O.O
Calculated Properties
JChem
Acid pKa
3.396723
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.5961897
LogD (pH = 7.4)
-2.6642253
Log P
-2.5963757
Molar Refractivity
59.9007
Polarizability
23.449759
Polar Surface Area
112.65
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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