Molecule

ID:133896

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₁N₉O₈
Molecular Mass
595.64854
Exact Mass
595.30780932
Charge
0
InChI
InChI=1S/C25H41N9O8/c1-13(2)11-17(26)21(37)32-19(12-35)23(39)33-20(14(3)36)24(40)31-18(5-4-10-29-25(27)28)22(38)30-15-6-8-16(9-7-15)34(41)42/h6-9,13-14,17-20,35-36H,4-5,10-12,26H2,1-3H3,(H,30,38)(H,31,40)(H,32,37)(H,33,39)(H4,27,28,29)
InChIKey
QTQDIOGTLZJSHD-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)C(O)C)NC(=O)C(CC(C)C)N
Isomeric Smiles
CC(C)CC(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
11.2975445
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-7.050246
LogD (pH = 7.4)
-5.357031
Log P
-2.820319
Molar Refractivity
162.5971
Polarizability
58.002316
Polar Surface Area
290.6
Rotatable Bonds
17
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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