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Chemical ID: 4623418
Chemical ID:
4623418
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2=NN3C(C2)c4ccccc4OC3c5ccc(cc5)Cl
InChi [?]:
InChI=1/C23H19ClN2O2/c1-27-18-12-8-15(9-13-18)20-14-21-19-4-2-3-5-22(19)28-23(26(21)25-20)16-6-10-17(24)11-7-16/h2-13,21,23H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,18,23,27,5,7,24,26,4,8,13,6,22,25,3,14,9,12,19,21,28,10,11,2,20/E:(6,7)(8,9)(10,11)(12,13)/rA:28cCOCCCCCCCNNCCCCCCCCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;s11s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.4909 |
Area: | 594.735 |
Solvation: | -4.37752 |
Coulombic: | -24.0022 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.862 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.95 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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