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Chemical ID: 5280003
Chemical ID:
5280003
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccco5)Cl
InChi [?]:
InChI=1/C26H22ClNO4/c1-26(2,3)16-8-6-15(7-9-16)22-21-23(29)19-13-17(27)10-11-20(19)32-24(21)25(30)28(22)14-18-5-4-12-31-18/h4-13,22H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,29,28,7,9,6,10,18,19,30,16,26,8,5,17,27,15,20,12,11,13,22,23,2,32,25,14,24,31,21/E:(1,2,3)(6,7)(8,9)/rA:32cCCCCCCCCCCCCCOCCCCCCOCCONCCCCCOCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;d27;s28;d29;s27s30;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22ClNO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7521 |
Area: | 659.388 |
Solvation: | -4.73265 |
Coulombic: | -42.6791 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.91 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.27 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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