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Chemical ID: 7080447
Chemical ID:
7080447
Name [?]:
None
SMILES [?]:
COCCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H18ClNO4/c1-26-12-4-11-23-18(13-7-9-14(22)10-8-13)17-19(24)15-5-2-3-6-16(15)27-20(17)21(23)25/h2-3,5-10,18H,4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,4,12,15,22,26,23,25,5,3,21,24,11,16,8,7,9,18,19,27,6,10,20,2,17/E:(7,8)(9,10)/rA:27cCOCCCNCCCOCCCCCCOCCOCCCCCCCl/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClNO4 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1805 |
Area: | 592.078 |
Solvation: | -4.62145 |
Coulombic: | -43.9735 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.825 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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