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Chemical ID: 7079284
Chemical ID:
7079284
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN5CCOCC5)Cl
InChi [?]:
InChI=1/C28H31ClN2O5/c1-2-3-15-35-21-8-5-19(6-9-21)25-24-26(32)22-18-20(29)7-10-23(22)36-27(24)28(33)31(25)12-4-11-30-13-16-34-17-14-30/h5-10,18,25H,2-4,11-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,28,8,10,19,7,11,20,29,27,31,35,4,32,34,17,9,18,6,16,21,13,12,14,23,24,36,30,26,15,25,33,5,22/E:(5,6)(8,9)(13,14)(16,17)/rA:36cCCCCOCCCCCCCCCOCCCCCCOCCONCCCNCCOCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s12s24;s26;s27;s28;s29;s30;s31;s32;s33;s30s34;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31ClN2O5 |
All Atoms: | 67 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1656 |
Area: | 774.635 |
Solvation: | -6.20028 |
Coulombic: | -55.8139 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 511.009 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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