Molecule

ID:129384

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₅Cl₂N₃O₂
Molecular Mass
552.5345
Exact Mass
551.21063274
Charge
0
InChI
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
InChIKey
PGKXDIMONUAMFR-AREMUKBSSA-N
Canonic Smiles
CC(=O)NC1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
Isomeric Smiles
Clc1ccc(cc1Cl)[C@H](CCN1CCC(c2ccccc2)(NC(=O)C)CC1)CN(C(=O)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
14.019532
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0361269
LogD (pH = 7.4)
3.6147764
Log P
5.2523375
Molar Refractivity
155.9629
Polarizability
60.20575
Polar Surface Area
52.65
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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