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Chemical ID: 7080452
Chemical ID:
7080452
Name [?]:
None
SMILES [?]:
COCCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C21H17Cl2NO4/c1-27-10-4-9-24-18(12-7-8-14(22)15(23)11-12)17-19(25)13-5-2-3-6-16(13)28-20(17)21(24)26/h2-3,5-8,11,18H,4,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,4,12,15,22,23,5,3,26,21,11,24,25,16,8,7,9,18,19,28,27,6,10,20,2,17/rA:28cCOCCCNCCCOCCCCCCOCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s6s18;d19;s7;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17Cl2NO4 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7455 |
Area: | 619.338 |
Solvation: | -4.73797 |
Coulombic: | -43.9049 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 418.269 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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