Molecule

ID:1678

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₇O₅
Molecular Mass
381.38702
Exact Mass
381.17606687
Charge
0
InChI
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7+,8+,10+,11-,14-/m1/s1
InChIKey
LMXOHSDXUQEUSF-RTLHXPJHSA-N
Canonic Smiles
N[C@@H](C[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@H](CC[C@H](N)C(=O)O)C[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
1.8823785
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-7.995255
LogD (pH = 7.4)
-6.847814
Log P
-5.1386795
Molar Refractivity
92.6784
Polarizability
36.682793
Polar Surface Area
208.65
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-3.05
LOG S
-1.92
Solubility (Water)
4.63e+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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