Molecule

ID:105444

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₀ClN₃O₆
Molecular Mass
515.9859
Exact Mass
515.18231338
Charge
0
InChI
InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
InChIKey
AIKVCUNQWYTVTO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN(Cc1ccccc1)C)C.Cl
Isomeric Smiles
Cl.COC(=O)C1=C(C)NC(=C(C1c1cc(ccc1)[N+](=O)[O-])C(=O)OCCN(C)Cc1ccccc1)C
Calculated Properties
Provided by Enamine
CLogP
5.23
H Donor
1
Polar Surface Area
111.01
Rotatable Bonds
11
JChem
Polar Surface Area
111.01
H Donor
1
H Acceptors
6
Rotatable Bonds
11
Lipinski's Rule of Five
false
Log P
3.56
LogD (pH = 5.5)
1.01
LogD (pH = 7.4)
2.78
Acid pKa
16.97
Molar Refractivity
133.79
Polarizability
50.49
LOG S
-4.26
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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