Molecule

ID:6366

General Information
Structure
Molecular Formula
C₁₆H₁₈N₃O₅P
Molecular Mass
363.304981
Exact Mass
363.09840732
Charge
0
InChI
InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1
InChIKey
FSNDLCSOLUMYRH-OAHLLOKOSA-N
Canonic Smiles
O=C(N[C@H](P(=O)(O)O)c1ccc(cc1)C(=N)N)OCc1ccccc1
Isomeric Smiles
C(=N)(c1ccc(cc1)[C@H](NC(=O)OCc1ccccc1)P(=O)(O)O)N
Calculated Properties
JChem
Acid pKa
1.4082917
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.896505
LogD (pH = 7.4)
0.79202366
Log P
0.8974623
Molar Refractivity
102.2953
Polarizability
35.286568
Polar Surface Area
145.73
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.02
LOG S
-4.14
Solubility (Water)
2.62e-02 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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