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Chemical ID: 4492003
Chemical ID:
4492003
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OC)C2c3c(=O)c4ccccc4oc3C(=O)N2Cc5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C28H23NO7/c1-3-33-20-11-9-17(13-22(20)32-2)25-24-26(30)18-6-4-5-7-19(18)36-27(24)28(31)29(25)14-16-8-10-21-23(12-16)35-15-34-21/h4-13,25H,3,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,18,19,17,20,29,6,30,5,33,8,27,35,28,7,16,21,4,31,9,32,13,12,14,23,24,26,15,25,10,3,36,34,22/rA:36cCCOCCCCCCOCCCCOCCCCCCOCCONCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s12s24;s26;s27;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23NO7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.33183 |
Area: | 700.219 |
Solvation: | -8.17365 |
Coulombic: | -65.6318 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 485.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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