Molecule

ID:1171

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₇N₂O₄+
Molecular Mass
557.82738
Exact Mass
557.43183331
Charge
1
InChI
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
BGSZAXLLHYERSY-XQIGCQGXSA-N
Canonic Smiles
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C
Isomeric Smiles
[C@@]12([C@H]([C@H]3[C@H](CC2)[C@@]2([C@@H](CC3)C[C@@H]([C@H](C2)N2CCCCC2)OC(=O)C)C)C[C@@H]([C@@H]1OC(=O)C)[N+]1(CCCCC1)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.34
LogD (pH = 5.5)
-2.52
Log P
0.89
Rotatable Bonds
6
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
9.65
Polar Surface Area
55.84
Polarizability
66.92
Molar Refractivity
169.31
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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