Molecule

ID:4378

General Information
Structure
Molecular Formula
C₃₇H₆₁BrN₂O₄
Molecular Mass
677.79524
Exact Mass
676.38147044
Charge
0
InChI
InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1
InChIKey
LVQTUXZKLGXYIU-GWSNJHLMSA-M
Canonic Smiles
C=CC[N+]1(CCCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)OC(=O)C)N1CCCCC1.[Br-]
Isomeric Smiles
[Br-].O([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@H](OC(=O)C)[C@@H](N3CCCCC3)C4)C)CC2)C[C@@H]1[N+]1(CCCCC1)CC=C)C)C(=O)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.0892621
LogD (pH = 7.4)
0.09664296
Log P
2.3238747
Molar Refractivity
183.098
Polarizability
68.781715
Polar Surface Area
55.84
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.45
LOG S
-7.57
Solubility (Water)
1.82e-05 g/l
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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