Molecule

ID:82031

General Information
Structure
MolImage
Molecular Formula
C₃₈H₃₂ClNO₃P₂
Molecular Mass
648.066102
Exact Mass
647.15459483
Charge
0
InChI
InChI=1S/C38H32ClNO3P2/c39-27-23-21-26(22-24-27)35-34-32-25-33(36(34)43-40-35)38(45(42,30-17-9-3-10-18-30)31-19-11-4-12-20-31)37(32)44(41,28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-24,32-34,36-38H,25H2
InChIKey
TVEXPMZTLXPLLA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C1=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)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
19.456964
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
8.452204
LogD (pH = 7.4)
8.461283
Log P
8.4614
Molar Refractivity
179.718
Polarizability
71.35885
Polar Surface Area
55.73
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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