Molecule

ID:71007

General Information
Structure
Molecular Formula
C₁₂H₂₂N₂O₇
Molecular Mass
306.31228
Exact Mass
306.14270105
Charge
0
InChI
InChI=1S/C10H20N2O3.C2H2O4/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;3-1(4)2(5)6/h8H,4-7,11H2,1-3H3;(H,3,4)(H,5,6)/t8-;/m0./s1
InChIKey
MRLCWFDGMOXGAG-QRPNPIFTSA-N
Canonic Smiles
OC(=O)C(=O)O.NC[C@@H]1OCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C[C@@H](OCC1)CN)C(=O)OC(C)(C)C.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7816362
LogD (pH = 7.4)
-1.5007128
Log P
0.13459739
Molar Refractivity
56.383
Polarizability
22.572815
Polar Surface Area
64.79
Rotatable Bonds
4
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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