Molecule

ID:2037

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₄O₁₁P
Molecular Mass
440.299801
Exact Mass
440.09444414
Charge
0
InChI
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1
InChIKey
KPHFGOGGKPGLTM-LKEWCRSYSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCOP(=O)(O)O)O)O)O
Isomeric Smiles
OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)n(CCCOP(=O)(O)O)c2c1[nH]c(=O)[nH]c2=O
Calculated Properties
JChem
Acid pKa
1.7637763
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-6.812364
LogD (pH = 7.4)
-7.5823765
Log P
-4.431656
Molar Refractivity
101.6324
Polarizability
35.87785
Polar Surface Area
229.43
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.57
LOG S
-2.02
Solubility (Water)
4.20e+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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