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Chemical ID: 7041838
Chemical ID:
7041838
Name [?]:
None
SMILES [?]:
CCCCCOc1cccc(c1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nc(c(s5)C)C
InChi [?]:
InChI=1/C27H26N2O4S/c1-4-5-8-14-32-19-11-9-10-18(15-19)23-22-24(30)20-12-6-7-13-21(20)33-25(22)26(31)29(23)27-28-16(2)17(3)34-27/h6-7,9-13,15,23H,4-5,8,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,33,2,3,19,20,4,9,10,8,18,21,5,12,30,31,11,7,17,22,14,13,15,24,25,28,29,27,16,26,6,23,32/rA:34cCCCCCOCCCCCCCCCOCCCCCCOCCONCNCCSCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;d28;s29;d30;s28s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O4S |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1565 |
Area: | 712.017 |
Solvation: | -4.64395 |
Coulombic: | -48.6646 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 474.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.79 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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