Molecule

ID:3477

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₈
Molecular Mass
305.2414
Exact Mass
305.08591446
Charge
0
InChI
InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10-/m1/s1
InChIKey
MAHIOGAAEAWGLR-WIWHXQPGSA-N
Canonic Smiles
OC[C@H]1O[C@]2(NC(=O)N(C2=O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CC(=O)NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
Calculated Properties
JChem
Acid pKa
5.3109107
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-4.3131366
LogD (pH = 7.4)
-5.6274834
Log P
-3.9149466
Molar Refractivity
61.8319
Polarizability
25.043062
Polar Surface Area
168.66
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.05
LOG S
-0.49
Solubility (Water)
9.98e+01 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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