Molecule

ID:5790

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇N₇O₄
Molecular Mass
393.44078
Exact Mass
393.21245238
Charge
0
InChI
InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
InChIKey
XUKYGMIDWKBMIW-IWCJZZDYSA-N
Canonic Smiles
NOCCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C=C)nc2c1ncnc2N)C
Isomeric Smiles
NOCCCCN(C)C[C@H]1O[C@@H](n2c3ncnc(N)c3nc2C=C)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.466933
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-3.4250004
LogD (pH = 7.4)
-1.54565
Log P
-0.37689778
Molar Refractivity
103.8828
Polarizability
40.275356
Polar Surface Area
157.8
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.11
LOG S
-2.17
Solubility (Water)
2.68e+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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