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Chemical ID: 5327589
Chemical ID:
5327589
Name [?]:
1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
SMILES [?]:
COc1ccc(cc1)C(c2ccc(cc2)OC)(c3ccc(cc3)OC)OCCN4CCCC(C4)C(=O)O
InChi [?]:
InChI=1/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,17,25,31,32,5,7,11,15,19,23,4,8,12,14,20,22,30,28,27,34,33,6,10,18,3,13,21,35,9,29,36,37,2,16,24,26/E:(1,2,3)(6,7,8,9,10,11)(12,13,14,15,16,17)(23,24,25)(26,27,28)(32,33)(34,35,36)/rA:37cCOCCCCCCCCCCCCCOCCCCCCCOCOCCNCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s13;s16;s9;s18;d19;s20;d21;d18s22;s21;s24;s9;s26;s27;s28;s29;s30;s31;s32;s29s33;s33;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H35NO6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2336 |
Area: | 712.285 |
Solvation: | -7.57348 |
Coulombic: | -64.8063 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 505.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.79 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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