Molecule

ID:3135

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₇O₅
Molecular Mass
381.38702
Exact Mass
381.17606687
Charge
0
InChI
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
InChIKey
JISVTSUBJCPLSV-TWBCTODHSA-N
Canonic Smiles
CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
Isomeric Smiles
CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Calculated Properties
JChem
Acid pKa
1.84751
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-6.188593
LogD (pH = 7.4)
-4.827649
Log P
-4.7640705
Molar Refractivity
93.5675
Polarizability
36.682793
Polar Surface Area
185.87
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.73
LOG S
-1.75
Solubility (Water)
6.81e+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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