Molecule

ID:47473

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁NO₅
Molecular Mass
377.47454
Exact Mass
377.2202231
Charge
0
InChI
InChI=1S/C21H31NO5/c1-13-10-14(20(2,3)4)8-9-17(13)26-15-11-16(18(23)24)22(12-15)19(25)27-21(5,6)7/h8-10,15-16H,11-12H2,1-7H3,(H,23,24)/t15-,16-/m0/s1
InChIKey
ZDYUHLGPGXKXBH-HOTGVXAUSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1C)C(C)(C)C)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.7982082
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7270572
LogD (pH = 7.4)
1.1677788
Log P
4.4309835
Molar Refractivity
102.3443
Polarizability
40.17713
Polar Surface Area
76.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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