Molecule

ID:106651

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₅N₇O₁₁
Molecular Mass
681.6499
Exact Mass
681.23945498
Charge
0
InChI
InChI=1S/C31H35N7O11/c1-16(28(44)37-25(14-27(42)43)30(46)35-19-7-9-20(10-8-19)38(48)49)33-29(45)23(11-12-26(40)41)36-31(47)24(34-17(2)39)13-18-15-32-22-6-4-3-5-21(18)22/h3-10,15-16,23-25,32H,11-14H2,1-2H3,(H,33,45)(H,34,39)(H,35,46)(H,36,47)(H,37,44)(H,40,41)(H,42,43)/t16-,23-,24-,25-/m0/s1
InChIKey
ZEJFLPDALOJIEK-GGQYPGDFSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(=O)O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C
Isomeric Smiles
C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4487054
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-3.605081
LogD (pH = 7.4)
-6.707425
Log P
-0.23500986
Molar Refractivity
169.9666
Polarizability
65.58905
Polar Surface Area
281.71
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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