Molecule

ID:1453

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₄N₃O₈P
Molecular Mass
607.590721
Exact Mass
607.20835169
Charge
0
InChI
InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28+/m1/s1
InChIKey
SAFPHFWYRLLBFO-IZLXSDGUSA-N
Canonic Smiles
O=Cc1cc(ccc1OP(=O)(O)O)C[C@@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(C=O)c1)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
Calculated Properties
JChem
Acid pKa
1.7546215
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.23709159
LogD (pH = 7.4)
-0.50901043
Log P
2.6206808
Molar Refractivity
160.0531
Polarizability
62.617336
Polar Surface Area
162.34
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.34
LOG S
-5.91
Solubility (Water)
7.44e-04 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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