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Chemical ID: 4800893
Chemical ID:
4800893
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCO)F
InChi [?]:
InChI=1/C21H18FNO5/c1-27-14-6-3-12(4-7-14)18-17-19(25)15-11-13(22)5-8-16(15)28-20(17)21(26)23(18)9-2-10-24/h3-8,11,18,24H,2,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,5,7,16,4,8,17,24,26,14,6,15,3,13,18,10,9,11,20,21,28,23,27,12,22,2,19/E:(3,4)(6,7)/rA:28cCOCCCCCCCCCOCCCCCCOCCONCCCOF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s20;d21;s9s21;s23;s24;s25;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18FNO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.75095 |
Area: | 576.729 |
Solvation: | -6.66729 |
Coulombic: | -60.7968 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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