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Chemical ID: 4567352
Chemical ID:
4567352
Name [?]:
None
SMILES [?]:
Cc1c(ccc2c1oc(=O)c3c2CCC3)OCC(=O)NC(CC(C)C)C(=O)O
InChi [?]:
InChI=1/C21H25NO6/c1-11(2)9-16(20(24)25)22-18(23)10-27-17-8-7-14-13-5-4-6-15(13)21(26)28-19(14)12(17)3/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:24,25,1,14,13,15,5,4,22,17,23,2,12,6,11,21,3,18,7,26,9,20,19,27,28,10,16,8/E:(1,2)(24,25)/rA:28cCCCCCCCOCOCCCCCOCCONCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s11s14;s3;s16;s17;d18;s18;s20;s21;s22;s23;s23;s21;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23516 |
Area: | 614.333 |
Solvation: | -6.12316 |
Coulombic: | -73.5822 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.426 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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