Molecule

ID:3597

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₇ClN₂O₁₁
Molecular Mass
697.12808
Exact Mass
696.20858769
Charge
0
InChI
InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29-,30+,34-/m1/s1
InChIKey
FJAQNRBDVKIIKK-LOHKCFAQSA-N
Canonic Smiles
CO[C@H]1[C@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O
Isomeric Smiles
CO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Calculated Properties
JChem
Acid pKa
6.5064406
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
4.900789
LogD (pH = 7.4)
3.9501157
Log P
4.941601
Molar Refractivity
179.7876
Polarizability
68.710976
Polar Surface Area
185.87
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.0
LOG S
-5.33
Solubility (Water)
3.28e-03 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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