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Chemical ID: 6321707
Chemical ID:
6321707
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)Oc2ccc(cc2Cl)N3C(=O)C4C5CC(C4C3=O)C=C5
InChi [?]:
InChI=1/C22H18ClNO3/c1-12-2-7-16(8-3-12)27-18-9-6-15(11-17(18)23)24-21(25)19-13-4-5-14(10-13)20(19)22(24)26/h2-9,11,13-14,19-20H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,26,27,11,4,6,10,21,13,2,22,20,12,5,14,9,23,19,24,17,15,16,25,18,8/E:(2,3)(4,5)(7,8)(13,14)(19,20)(21,22)(25,26)/rA:27cCCCCCCCOCCCCCCClNCOCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;s12;s16;d17;s17;s19;s20;s21;s19s22;s16s23;d24;s22;s20d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClNO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.6406 |
Area: | 566.474 |
Solvation: | -3.5212 |
Coulombic: | -33.4489 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 379.836 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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