Molecule

ID:106612

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆N₆O₉
Molecular Mass
588.60954
Exact Mass
588.25437676
Charge
0
InChI
InChI=1S/C27H36N6O9/c1-16(28-22(34)12-13-23(35)42-3)24(36)29-17(2)26(38)32-15-5-7-21(32)27(39)31-14-4-6-20(31)25(37)30-18-8-10-19(11-9-18)33(40)41/h8-11,16-17,20-21H,4-7,12-15H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)/t16-,17-,20-,21-/m0/s1
InChIKey
NRNFBSOQPGSOGF-USNOLKROSA-N
Canonic Smiles
COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-])C)C
Isomeric Smiles
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.97382
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-0.4790478
LogD (pH = 7.4)
-0.4790581
Log P
-0.47904766
Molar Refractivity
148.4759
Polarizability
56.46164
Polar Surface Area
200.04
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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