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Chemical ID: 7598305
Chemical ID:
7598305
Name [?]:
None
SMILES [?]:
CC(C)(C)NCC(COc1cccc2c1CC3(C2=O)CCCCC3)O
InChi [?]:
InChI=1/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,21,23,12,13,11,20,24,16,6,8,7,14,15,10,18,2,17,5,25,19,9/E:(1,2,3)(5,6)(10,11)/rA:25cCCCCNCCCOCCCCCCCCCOCCCCCO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s14s17;d18;s17;s20;s21;s22;s17s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H31NO3 |
All Atoms: | 56 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.26479 |
Area: | 570.812 |
Solvation: | -5.00551 |
Coulombic: | -41.4135 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.56 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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