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Chemical ID: 7080004
Chemical ID:
7080004
Name [?]:
None
SMILES [?]:
CCCCCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN(C)C)C
InChi [?]:
InChI=1/C28H34N2O4/c1-5-6-7-17-33-21-12-10-20(11-13-21)25-24-26(31)22-18-19(2)9-14-23(22)34-27(24)28(32)30(25)16-8-15-29(3)4/h9-14,18,25H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,32,33,2,3,4,29,20,9,11,8,12,21,30,28,5,18,19,10,7,17,22,14,13,15,24,25,31,27,16,26,6,23/E:(3,4)(10,11)(12,13)/rA:34cCCCCCOCCCCCCCCCOCCCCCCOCCONCCCNCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;s30;s31;s31;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O4 |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0367 |
Area: | 747.163 |
Solvation: | -4.64236 |
Coulombic: | -48.673 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 462.581 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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