Molecule

ID:103846

General Information
Structure
MolImage
Molecular Formula
C₃₁H₅₈N₁₄O₉
Molecular Mass
770.88062
Exact Mass
770.45111951
Charge
0
InChI
InChI=1S/C31H58N14O9/c1-17(24(48)44-21(16-46)26(50)40-15-23(47)45-14-6-10-22(45)29(53)54)41-27(51)19(8-2-3-11-32)43-28(52)20(9-5-13-39-31(36)37)42-25(49)18(33)7-4-12-38-30(34)35/h17-22,46H,2-16,32-33H2,1H3,(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,44,48)(H,53,54)(H4,34,35,38)(H4,36,37,39)
InChIKey
QUDAEJXIMBXKMG-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)O)CO)C)NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N
Isomeric Smiles
CC(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)O
Calculated Properties
JChem
Acid pKa
3.2170544
H Acceptors
17
H Donor
15
LogD (pH = 5.5)
-16.357357
LogD (pH = 7.4)
-14.254779
Log P
-9.306031
Molar Refractivity
213.1844
Polarizability
74.88589
Polar Surface Area
399.18
Rotatable Bonds
25
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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