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Chemical ID: 4651917
Chemical ID:
4651917
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)OCc6ccccc6)Cl
InChi [?]:
InChI=1/C31H27ClN2O3/c1-2-35-25-13-8-22(9-14-25)28-19-29-27-18-24(32)12-17-30(27)37-31(34(29)33-28)23-10-15-26(16-11-23)36-20-21-6-4-3-5-7-21/h3-18,29,31H,2,19-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,34,33,35,32,36,6,8,24,28,18,5,9,25,27,19,16,14,30,31,7,23,17,4,26,15,10,13,20,22,37,11,12,3,29,21/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:37cCCOCCCCCCCNNCCCCCCCCOCCCCCCCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s12s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;s31;d32;s33;d34;d31s35;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H27ClN2O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 13.2829 |
Area: | 772.692 |
Solvation: | -6.03441 |
Coulombic: | -32.1701 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 511.01 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 8.0 |
LogP (Chemaxon): | 7.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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