Molecule

ID:3252

General Information
Structure
Molecular Formula
C₃₁H₃₄F₂N₃O₆P
Molecular Mass
613.5887274
Exact Mass
613.21532889
Charge
0
InChI
InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28+/m1/s1
InChIKey
LVZDQVATAQEMCX-IZLXSDGUSA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)C(P(=O)(O)O)(F)F
Isomeric Smiles
CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
Calculated Properties
JChem
Log P
3.28284
Molar Refractivity
157.3372
Polarizability
61.31005
Polar Surface Area
136.04
Rotatable Bonds
10
Lipinski's Rule of Five
false
Acid pKa
0.49628875
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.96791106
LogD (pH = 7.4)
0.52574
ALOGPS 2.1
LOG S
-6.32
Solubility (Water)
2.92e-04 g/l
Log P
2.89
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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