Molecule

ID:38737

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₇
Molecular Mass
366.36578
Exact Mass
366.14270105
Charge
0
InChI
InChI=1S/C17H22N2O7/c1-17(2,3)26-16(25)19(12(15(23)24)8-9-13(20)21)14(22)10-4-6-11(18)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,20,21)(H,23,24)/t12-/m0/s1
InChIKey
VHRBJNXZFGUZQI-LBPRGKRZSA-N
Canonic Smiles
O=C(N([C@H](C(=O)O)CCC(=O)O)C(=O)OC(C)(C)C)c1ccc(cc1)N
Isomeric Smiles
c1(ccc(cc1)N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6057534
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.7459828
LogD (pH = 7.4)
-4.8637104
Log P
1.0938421
Molar Refractivity
91.0975
Polarizability
34.693398
Polar Surface Area
147.23
Rotatable Bonds
8
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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