Molecule

ID:133659

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₀N₈O₉
Molecular Mass
490.4683
Exact Mass
490.21357458
Charge
0
InChI
InChI=1S/C17H30N8O9/c18-5-11(27)23-8(2-1-3-21-17(19)20)14(31)22-6-12(28)24-9(4-13(29)30)15(32)25-10(7-26)16(33)34/h8-10,26H,1-7,18H2,(H,22,31)(H,23,27)(H,24,28)(H,25,32)(H,29,30)(H,33,34)(H4,19,20,21)/t8-,9-,10-/m0/s1
InChIKey
RGNVSYKVCGAEHK-GUBZILKMSA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(=O)O)CCCNC(=N)N
Isomeric Smiles
C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CN)CNC(=N)N
Calculated Properties
JChem
Acid pKa
-1.0361242
H Acceptors
13
H Donor
11
LogD (pH = 5.5)
-10.37044
LogD (pH = 7.4)
-10.498615
Log P
-10.371757
Molar Refractivity
121.704
Polarizability
43.57326
Polar Surface Area
299.15
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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