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Chemical ID: 4878001
Chemical ID:
4878001
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C=CN3C2C4C(C3C(=O)N)C(=O)N(C4=O)c5cc(cc(c5)Cl)Cl
InChi [?]:
InChI=1/C21H15Cl2N3O3/c22-11-7-12(23)9-13(8-11)26-20(28)15-16(21(26)29)18(19(24)27)25-6-5-10-3-1-2-4-14(10)17(15)25/h1-9,15-18H,(H2,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,8,25,23,27,5,24,26,22,4,11,12,10,13,14,20,17,29,28,16,9,19,15,21,18/E:(8,9)(11,12)(22,23)/rA:29cCCCCCCCCNCCCCCONCONCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;s10;s11;s9s12;s13;d14;s14;s12;d17;s17;s11s19;d20;s19;s22;d23;s24;d25;d22s26;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15Cl2N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 10.3566 |
Area: | 585.492 |
Solvation: | -4.2807 |
Coulombic: | -55.3663 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 428.268 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.66 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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