Molecule

ID:1804

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₃O₇P
Molecular Mass
333.234401
Exact Mass
333.0725865
Charge
0
InChI
InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
InChIKey
NNRZSZJOQKAGTO-SECBINFHSA-N
Canonic Smiles
O=C1NOC[C@H]1NCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CN[C@@H]2CONC2=O)c1O
Calculated Properties
JChem
Acid pKa
1.7413962
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-3.7337089
LogD (pH = 7.4)
-4.6351013
Log P
-3.3569036
Molar Refractivity
73.3403
Polarizability
28.923487
Polar Surface Area
150.24
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.38
LOG S
-2.18
Solubility (Water)
2.21e+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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