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Chemical ID: 4580863
Chemical ID:
4580863
Name [?]:
None
SMILES [?]:
CCCCc1cc(=O)oc2c1ccc3c2CN(CO3)CCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H24ClNO3/c1-2-3-4-17-13-22(26)28-23-19(17)9-10-21-20(23)14-25(15-27-21)12-11-16-5-7-18(24)8-6-16/h5-10,13H,2-4,11-12,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,23,27,24,26,12,13,21,20,6,16,18,22,5,25,11,15,14,7,10,28,17,8,19,9/E:(5,6)(7,8)/rA:28cCCCCCCCOOCCCCCCCNCOCCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;s7;s9;s5s10;d11;s12;d13;d10s14;s15;s16;s17;s14s18;s17;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24ClNO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2869 |
Area: | 637.778 |
Solvation: | -3.65754 |
Coulombic: | -34.0118 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.894 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.81 |
LogP (Chemaxon): | 6.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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