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Chemical ID: 4642125
Chemical ID:
4642125
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OC)c5cc(ccc5O2)Cl
InChi [?]:
InChI=1/C25H23ClN2O3/c1-3-30-20-11-6-17(7-12-20)25-28-23(21-14-18(26)8-13-24(21)31-25)15-22(27-28)16-4-9-19(29-2)10-5-16/h4-14,23,25H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,17,21,6,8,27,18,20,5,9,28,25,13,16,7,26,19,4,24,14,12,29,10,31,15,11,22,3,30/E:(4,5)(6,7)(9,10)(11,12)/rA:31cCCOCCCCCCCNCCCNCCCCCCOCCCCCCCOCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s12;s24;d25;s26;d27;d24s28;s10s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.7897 |
Area: | 660.115 |
Solvation: | -5.71318 |
Coulombic: | -30.0612 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 434.914 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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