Molecule

ID:4524

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₅ClN₄O₄
Molecular Mass
479.0121
Exact Mass
478.2346833
Charge
0
InChI
InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
InChIKey
BMHVHOJXEQTIEA-SIKLNZKXSA-N
Canonic Smiles
CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)Cl
Isomeric Smiles
C1(CCCCC1)[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1c(ccc(c1)Cl)OCC(=O)NCC)N
Calculated Properties
JChem
Acid pKa
14.006284
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.774405
LogD (pH = 7.4)
0.90115964
Log P
1.7540153
Molar Refractivity
126.6318
Polarizability
49.748283
Polar Surface Area
113.76
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.31
LOG S
-4.34
Solubility (Water)
2.18e-02 g/l
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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