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Chemical ID: 4582621
Chemical ID:
4582621
Name [?]:
None
SMILES [?]:
CCCCc1cc(=O)oc2c1ccc3c2CN(CO3)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H22ClNO3/c1-2-3-4-16-11-21(25)27-22-18(16)9-10-20-19(22)13-24(14-26-20)12-15-5-7-17(23)8-6-15/h5-11H,2-4,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,22,26,23,25,12,13,6,20,16,18,21,5,24,11,15,14,7,10,27,17,8,19,9/E:(5,6)(7,8)/rA:27cCCCCCCCOOCCCCCCCNCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;s7;s9;s5s10;d11;s12;d13;d10s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClNO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3156 |
Area: | 603.665 |
Solvation: | -3.77599 |
Coulombic: | -33.6798 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.868 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.66 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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