Molecule

ID:3473

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₆O₆P
Molecular Mass
392.263381
Exact Mass
392.0634188
Charge
0
InChI
InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
InChIKey
DNKVHXNVVYQUDC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N)OP(=O)(O)O
Isomeric Smiles
Nc1nc2ncc(CNc3ccc(cc3)C(=O)OP(=O)(O)O)nc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
1.1647844
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-2.9097018
LogD (pH = 7.4)
-4.0242662
Log P
-1.0214294
Molar Refractivity
94.5165
Polarizability
34.033585
Polar Surface Area
189.12
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.18
LOG S
-2.88
Solubility (Water)
5.16e-01 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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