Molecule

ID:6050

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉N₇O₅
Molecular Mass
471.50956
Exact Mass
471.22301706
Charge
0
InChI
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
InChIKey
RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)N)O)n1cnc2c1ncnc2N(C)C
Isomeric Smiles
N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2c3ncnc(N(C)C)c3nc2)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.349177
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-2.7910948
LogD (pH = 7.4)
-1.0220257
Log P
-0.29873976
Molar Refractivity
122.9609
Polarizability
47.873817
Polar Surface Area
160.88
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.1
LOG S
-2.67
Solubility (Water)
1.01e+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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