Molecule

ID:3099

General Information
Structure
Molecular Formula
C₁₂H₂₂N₄O₇
Molecular Mass
334.32568
Exact Mass
334.14884906
Charge
0
InChI
InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7-,8+,9-,10-/m1/s1
InChIKey
DAAUVSVERFXBSX-WHSUVHHGSA-N
Canonic Smiles
OC[C@@H]([C@H]([C@@H]1O[C@H](C[C@H]([C@@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@@H](C[C@@H](O[C@H]1[C@H](O)[C@@H](O)CO)C(=O)O)NC(=N)N
Calculated Properties
JChem
Acid pKa
3.6541796
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-5.827466
LogD (pH = 7.4)
-5.822438
Log P
-5.822413
Molar Refractivity
85.0247
Polarizability
29.744942
Polar Surface Area
198.22
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.61
LOG S
-2.08
Solubility (Water)
2.78e+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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