Molecule

ID:106654

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆N₈O₅
Molecular Mass
552.62534
Exact Mass
552.28086629
Charge
0
InChI
InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21-,22+,23+/m1/s1
InChIKey
YDMBNDUHUNWWRP-VJBWXMMDSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)N
Isomeric Smiles
N[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.20871
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-3.3741007
LogD (pH = 7.4)
-1.7015399
Log P
0.7794263
Molar Refractivity
161.02899
Polarizability
56.87622
Polar Surface Area
212.25
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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