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Chemical ID: 7080175
Chemical ID:
7080175
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1O)C2c3c(=O)c4ccccc4oc3C(=O)N2CCOC
InChi [?]:
InChI=1/C22H21NO6/c1-3-28-17-12-13(8-9-15(17)24)19-18-20(25)14-6-4-5-7-16(14)29-21(18)22(26)23(19)10-11-27-2/h4-9,12,19,24H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,17,18,16,19,7,8,26,27,5,6,15,9,20,4,12,11,13,22,23,25,10,14,24,28,3,21/rA:29cCCOCCCCCCOCCCOCCCCCCOCCONCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO6 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.57602 |
Area: | 600.526 |
Solvation: | -6.43713 |
Coulombic: | -66.1714 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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