Molecule

ID:82032

General Information
Structure
MolImage
Molecular Formula
C₃₈H₃₂ClNO₃P₂
Molecular Mass
648.066102
Exact Mass
647.15459483
Charge
0
InChI
InChI=1S/C38H32ClNO3P2/c39-33-24-14-13-23-30(33)35-34-31-25-32(36(34)43-40-35)38(45(42,28-19-9-3-10-20-28)29-21-11-4-12-22-29)37(31)44(41,26-15-5-1-6-16-26)27-17-7-2-8-18-27/h1-24,31-32,34,36-38H,25H2
InChIKey
YMVIZMMZCSLVDC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1C1=NOC2C1C1CC2C(C1P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
N1=C(C2C(C3C(C(C2C3)P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)O1)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
19.456942
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
8.457454
LogD (pH = 7.4)
8.46135
Log P
8.4614
Molar Refractivity
179.718
Polarizability
71.36932
Polar Surface Area
55.73
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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