Molecule

ID:921

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₅N₅O₅
Molecular Mass
591.7409
Exact Mass
591.34206957
Charge
0
InChI
InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
InChIKey
YLXBZBPHTNJZQE-UHFFFAOYSA-N
Canonic Smiles
CCC(C1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)(C)C
Isomeric Smiles
O1C2(O)N(C(C(CC)(C)C)C(=O)N3C2CCC3)C(=O)C1(NC(=O)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1)C(C)C
Calculated Properties
JChem
Acid pKa
9.71327
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.2456039
LogD (pH = 7.4)
3.0049589
Log P
3.881663
Molar Refractivity
161.6557
Polarizability
64.315636
Polar Surface Area
118.21
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.82
LOG S
-3.66
Solubility (Water)
1.31e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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