Molecule

ID:3728

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉ClN₃O₅P
Molecular Mass
315.691021
Exact Mass
315.07508503
Charge
0
InChI
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1
InChIKey
YAKWPXVTIGTRJH-QMMMGPOBSA-N
Canonic Smiles
ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O
Isomeric Smiles
CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O
Calculated Properties
JChem
Acid pKa
11.064619
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.281335
LogD (pH = 7.4)
1.2812502
Log P
1.2813362
Molar Refractivity
71.4238
Polarizability
27.539778
Polar Surface Area
97.3
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.23
LOG S
-1.89
Solubility (Water)
4.11e+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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