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Chemical ID: 4804054
Chemical ID:
4804054
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Cl
InChi [?]:
InChI=1/C25H18ClNO3/c1-15-9-11-16(12-10-15)14-27-22(17-5-4-6-18(26)13-17)21-23(28)19-7-2-3-8-20(19)30-24(21)25(27)29/h2-13,22H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,26,25,27,15,18,3,7,4,6,29,8,2,5,24,28,14,19,11,10,12,21,22,30,9,13,23,20/E:(9,10)(11,12)/rA:30cCCCCCCCCNCCCOCCCCCCOCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18ClNO3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3063 |
Area: | 576.832 |
Solvation: | -3.11446 |
Coulombic: | -38.1181 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 415.868 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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