Molecule

ID:106549

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅N₉O₃
Molecular Mass
485.5825
Exact Mass
485.28628603
Charge
0
InChI
InChI=1S/C23H35N9O3/c1-35-19-13-15(12-14-6-2-3-7-16(14)19)31-21(34)18(9-5-11-30-23(27)28)32-20(33)17(24)8-4-10-29-22(25)26/h2-3,6-7,12-13,17-18H,4-5,8-11,24H2,1H3,(H,31,34)(H,32,33)(H4,25,26,29)(H4,27,28,30)/t17-,18-/m0/s1
InChIKey
SYEDKPVXKRDNKP-ROUUACIJSA-N
Canonic Smiles
COc1cc(NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)cc2c1cccc2
Isomeric Smiles
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.609067
H Acceptors
10
H Donor
9
LogD (pH = 5.5)
-7.677002
LogD (pH = 7.4)
-5.9962583
Log P
-1.2820245
Molar Refractivity
155.837
Polarizability
52.38581
Polar Surface Area
217.25
Rotatable Bonds
13
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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