Molecule

ID:3646

General Information
Structure
MolImage
Molecular Formula
C₄₀H₃₅N₂O₆P
Molecular Mass
670.689461
Exact Mass
670.22327348
Charge
0
InChI
InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1
InChIKey
XUJQPDQURBZEGJ-KXQOOQHDSA-N
Canonic Smiles
OP(=O)([C@H](c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O
Isomeric Smiles
CN(C1CCN(CC1)C(=O)c1cc2ccccc2cc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.5643835
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.9592512
LogD (pH = 7.4)
2.8671377
Log P
5.075798
Molar Refractivity
190.4242
Polarizability
75.92512
Polar Surface Area
115.22
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.49
LOG S
-6.7
Solubility (Water)
1.33e-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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