Molecule

ID:2970

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₅N₄O₇P
Molecular Mass
688.749561
Exact Mass
688.30258643
Charge
0
InChI
InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1
InChIKey
RHYFMOCFCFUTNH-GZNVFMSSSA-N
Canonic Smiles
NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc1cccc2c1cccc2)c1ccc(cc1)CP(=O)(O)O
Isomeric Smiles
NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc1cccc2ccccc12)c1ccc(CP(=O)(O)O)cc1
Calculated Properties
JChem
Acid pKa
1.7384132
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
0.2877584
LogD (pH = 7.4)
0.21411319
Log P
2.5796857
Molar Refractivity
186.9088
Polarizability
73.39389
Polar Surface Area
187.92
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.54
LOG S
-5.92
Solubility (Water)
8.25e-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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