Molecule

ID:3781

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₈
Molecular Mass
306.22946
Exact Mass
306.08116343
Charge
0
InChI
InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6+/m0/s1
InChIKey
KSKGHNZSCSCHEQ-MRKVFDINSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-])O)O)O
Isomeric Smiles
OC[C@@H](O)[C@H](O)[C@@H](O)CNc1c(c(=O)[nH]c(=O)[nH]1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.006538
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-3.7571964
LogD (pH = 7.4)
-4.272982
Log P
-3.7440286
Molar Refractivity
74.1534
Polarizability
24.853523
Polar Surface Area
196.97
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.94
LOG S
-1.61
Solubility (Water)
7.49e+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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