Molecule

ID:6047

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄NO₇P
Molecular Mass
315.215821
Exact Mass
315.05078842
Charge
0
InChI
InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
InChIKey
GIIUHKRUTUSHAB-IVZWLZJFSA-N
Canonic Smiles
CNC(=O)[C@H]1[C@@H]([C@H]1c1ccc(cc1)OP(=O)(O)O)C(=O)O
Isomeric Smiles
C(=O)(NC)[C@H]1[C@H](C(=O)O)[C@H]1c1ccc(cc1)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.7841052
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.3090873
LogD (pH = 7.4)
-6.534307
Log P
-0.34067893
Molar Refractivity
70.4991
Polarizability
27.514791
Polar Surface Area
133.16
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.33
LOG S
-2.55
Solubility (Water)
8.90e-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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