Molecule

ID:84768

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₅ClN₃O₈P
Molecular Mass
632.040961
Exact Mass
631.18502941
Charge
0
InChI
InChI=1S/C30H35ClN3O8P/c1-3-41-43(38,42-4-2)21-32-25-16-15-24(31)17-26(25)33-28(35)18-27(29(36)39-19-22-11-7-5-8-12-22)34-30(37)40-20-23-13-9-6-10-14-23/h5-17,27,32H,3-4,18-21H2,1-2H3,(H,33,35)(H,34,37)/t27-/m1/s1
InChIKey
IJNDGMZIIOOMQQ-HHHXNRCGSA-N
Canonic Smiles
CCOP(=O)(CNc1ccc(cc1NC(=O)C[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)Cl)OCC
Isomeric Smiles
P(=O)(CNc1c(cc(cc1)Cl)NC(=O)C[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)(OCC)OCC
Calculated Properties
JChem
Acid pKa
12.368456
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
5.1145697
LogD (pH = 7.4)
5.1145654
Log P
5.1145697
Molar Refractivity
163.9088
Polarizability
63.234234
Polar Surface Area
141.29
Rotatable Bonds
18
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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