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Chemical ID: 7080493
Chemical ID:
7080493
Name [?]:
None
SMILES [?]:
CCCCCCOc1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2CCCOC
InChi [?]:
InChI=1/C27H31NO5/c1-3-4-5-8-18-32-20-14-12-19(13-15-20)24-23-25(29)21-10-6-7-11-22(21)33-26(23)27(30)28(24)16-9-17-31-2/h6-7,10-15,24H,3-5,8-9,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,3,4,20,21,5,30,19,22,10,12,9,13,29,31,6,11,8,18,23,15,14,16,25,26,28,17,27,32,7,24/E:(12,13)(14,15)/rA:33cCCCCCCOCCCCCCCCCOCCCCCCOCCONCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO5 |
All Atoms: | 64 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3899 |
Area: | 728.327 |
Solvation: | -5.81823 |
Coulombic: | -51.7423 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.539 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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