Molecule
ID:79808
General Information
Molecular Formula
C₃₈H₃₃NO₃P₂
Molecular Mass
613.621042
Exact Mass
613.19356718
Charge
0
InChI
InChI=1S/C38H33NO3P2/c40-43(28-18-8-2-9-19-28,29-20-10-3-11-21-29)37-32-26-33(36-34(32)35(39-42-36)27-16-6-1-7-17-27)38(37)44(41,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-34,36-38H,26H2
InChIKey
PCPWWUPRFBJKIV-UHFFFAOYSA-N
Canonic Smiles
O=P(C1C2CC(C1P(=O)(c1ccccc1)c1ccccc1)C1C2C(=NO1)c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
N1=C(C2C(C3C(C(C2C3)P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)O1)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.456964
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
7.9264493
LogD (pH = 7.4)
7.9431825
Log P
7.9434
Molar Refractivity
174.9132
Polarizability
69.51975
Polar Surface Area
55.73
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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