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Chemical ID: 4807530
Chemical ID:
4807530
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2CC2C(=O)NN=Cc3cc4cc5c(cc4nc3Cl)OCCO5
InChi [?]:
InChI=1/C22H18ClN3O3/c23-21-15(8-14-9-19-20(11-18(14)25-21)29-7-6-28-19)12-24-26-22(27)17-10-16(17)13-4-2-1-3-5-13/h1-5,8-9,11-12,16-17H,6-7,10H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,28,27,16,18,8,21,14,4,17,15,7,9,22,19,20,24,10,25,13,23,12,11,29,26/E:(2,3)(4,5)/rA:29cCCCCCCCCCCONNCCCCCCCCCNCClOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s7s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;s19;d20;s17s21;d22;d15s23;s24;s20;s26;s27;s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.68865 |
Area: | 606.666 |
Solvation: | -5.47801 |
Coulombic: | -40.0768 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.849 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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