Molecule

ID:2932

General Information
Structure
Molecular Formula
C₂₃H₃₇N₅O₉
Molecular Mass
527.56798
Exact Mass
527.25912779
Charge
0
InChI
InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19-,20+,21-,23-/m1/s1
InChIKey
UEIGEWJJVQHIAX-ZFVIQDPVSA-N
Canonic Smiles
NCCCN1CCN(CC1)CCCNC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)[N+](=O)[O-]
Isomeric Smiles
NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(c2)[N+](=O)[O-])CC1
Calculated Properties
JChem
Acid pKa
12.181442
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-7.9526753
LogD (pH = 7.4)
-5.7414293
Log P
-2.3953872
Molar Refractivity
133.2329
Polarizability
51.648537
Polar Surface Area
206.8
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.3
LOG S
-2.14
Solubility (Water)
3.81e+00 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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