Molecule

ID:1302

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₄
Molecular Mass
303.35294
Exact Mass
303.14705816
Charge
0
InChI
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1
InChIKey
AABLHGPVOULICI-BRJGLHKUSA-N
Canonic Smiles
O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O
Isomeric Smiles
O1[C@@H]2[C@]34[C@](O)([C@H](N(CC3)C)Cc3c4c1c(O)cc3)CC[C@@H]2O
Calculated Properties
JChem
Acid pKa
10.166495
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.6846979
LogD (pH = 7.4)
-1.059676
Log P
0.19665293
Molar Refractivity
80.4569
Polarizability
31.582043
Polar Surface Area
73.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.53
LOG S
-1.17
Solubility (Water)
2.06e+01 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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