Molecule

ID:131661

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₇ClN₂O₃
Molecular Mass
450.95718
Exact Mass
450.17102041
Charge
0
InChI
InChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H/t20-,24+,25+,26-;/m1./s1
InChIKey
KNJKRQXCFJCQHC-IDRHMUJXSA-N
Canonic Smiles
Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)CC1CC1.Cl
Isomeric Smiles
c1ccc2c(c1)c1c([nH]2)[C@H]2[C@@]34CCN([C@H]([C@@]3(C1)O)Cc1c4c(c(cc1)O)O2)CC1CC1.Cl
Calculated Properties
JChem
Acid pKa
10.129579
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.267559
LogD (pH = 7.4)
1.9824874
Log P
3.065254
Molar Refractivity
117.7816
Polarizability
46.768105
Polar Surface Area
68.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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