Molecule

ID:4068

General Information
Structure
Molecular Formula
C₃₀H₃₄N₃O₇P
Molecular Mass
579.580621
Exact Mass
579.21343707
Charge
0
InChI
InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)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,31,34)(H,32,35)(H2,37,38,39)/t27-,28+/m1/s1
InChIKey
GGPXNASQNUOIPB-IZLXSDGUSA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)OP(=O)(O)O
Isomeric Smiles
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
Calculated Properties
JChem
Acid pKa
1.7890506
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.5274278
LogD (pH = 7.4)
-0.20136248
Log P
2.9081783
Molar Refractivity
153.4691
Polarizability
60.699272
Polar Surface Area
145.27
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.68
LOG S
-5.94
Solubility (Water)
6.64e-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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