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Chemical ID: 7079429
Chemical ID:
7079429
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN5CCOCC5)F
InChi [?]:
InChI=1/C28H31FN2O6/c1-3-35-22-8-6-18(16-23(22)36-4-2)25-24-26(32)20-17-19(29)7-9-21(20)37-27(24)28(33)31(25)11-5-10-30-12-14-34-15-13-30/h6-9,16-17,25H,3-5,10-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,29,6,20,5,21,30,28,32,36,33,35,8,18,7,19,17,22,4,9,14,13,15,24,25,37,31,27,16,26,34,3,10,23/E:(12,13)(14,15)/rA:37cCCOCCCCCCOCCCCCOCCCCCCOCCONCCCNCCOCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;s30;s31;s32;s33;s34;s31s35;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31FN2O6 |
All Atoms: | 68 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.62783 |
Area: | 757.251 |
Solvation: | -9.30345 |
Coulombic: | -63.6649 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 510.554 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.66 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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