Molecule

ID:3520

General Information
Structure
Molecular Formula
C₁₄H₁₈N₄O₉
Molecular Mass
386.31412
Exact Mass
386.10737818
Charge
0
InChI
InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10+/m0/s1
InChIKey
PTYCEIBBGGLADD-NYNCVSEMSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H](Cn1c(=O)c(CCC(=O)O)nc2c1[nH]c(=O)[nH]c2=O)O)O)O
Isomeric Smiles
OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)c(CCC(=O)O)nc2c1[nH]c(=O)[nH]c2=O
Calculated Properties
JChem
Acid pKa
3.7276661
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-5.8083787
LogD (pH = 7.4)
-7.398986
Log P
-4.0353675
Molar Refractivity
94.3248
Polarizability
32.70836
Polar Surface Area
209.09
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.2
LOG S
-2.06
Solubility (Water)
3.35e+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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