Molecule

ID:134220

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₈ClN₃O₇
Molecular Mass
493.93732
Exact Mass
493.16157793
Charge
0
InChI
InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1
InChIKey
GLMUAFMGXXHGLU-VQAITOIOSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C.Cl
Isomeric Smiles
CN(C)c1ccc(c2c1C[C@H]1C[C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)N(C)C)O.Cl
Calculated Properties
JChem
Acid pKa
-2.2551746
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-3.4607291
LogD (pH = 7.4)
-5.0696445
Log P
-3.3341916
Molar Refractivity
122.5402
Polarizability
45.459297
Polar Surface Area
164.63
Rotatable Bonds
3
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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