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Chemical ID: 7389996
Chemical ID:
7389996
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1Cl)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)O)CCCO
InChi [?]:
InChI=1/C21H18ClNO5/c1-11-8-16-14(10-15(11)22)19(26)17-18(12-4-2-5-13(25)9-12)23(6-3-7-24)21(27)20(17)28-16/h2,4-5,8-10,18,24-25H,3,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,26,19,21,25,27,3,23,6,2,18,22,5,7,4,11,17,9,12,14,8,16,28,24,10,15,13/rA:28cCCCCCCCClCOCCOCONCCCCCCCOCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;d11;s4s12;s12;d14;s14;s11s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClNO5 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.5969 |
Area: | 600.985 |
Solvation: | -5.42773 |
Coulombic: | -66.9319 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.824 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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