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Chemical ID: 4583170
Chemical ID:
4583170
Name [?]:
None
SMILES [?]:
CCCc1cc(=O)oc2c1cc3c(c2C)OCN(C3)CCc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C23H23Cl2NO3/c1-3-4-16-10-21(27)29-23-14(2)22-17(9-19(16)23)12-26(13-28-22)8-7-15-5-6-18(24)11-20(15)25/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,3,23,24,21,20,11,5,26,19,17,14,22,4,12,25,10,27,6,13,9,29,28,18,7,16,8/rA:29cCCCCCCOOCCCCCCCOCNCCCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s14;s13;s16;s17;s12s18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23Cl2NO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3483 |
Area: | 651.923 |
Solvation: | -3.94976 |
Coulombic: | -33.1985 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 432.339 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.09 |
LogP (Chemaxon): | 6.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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