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Chemical ID: 7690011
Chemical ID:
7690011
Name [?]:
None
SMILES [?]:
CCCc1c2c([nH]n1)OC(=C(C2c3ccc(c(c3)CSc4nc5ccccc5s4)OC)C#N)N
InChi [?]:
InChI=1/C25H23N5O2S2/c1-3-6-18-22-21(16(12-26)23(27)32-24(22)30-29-18)14-9-10-19(31-2)15(11-14)13-33-25-28-17-7-4-5-8-20(17)34-25/h4-5,7-11,21H,3,6,13,27H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,31,2,25,26,3,24,27,14,15,18,32,19,13,17,11,23,4,16,28,12,5,10,6,21,33,34,22,8,7,30,9,20,29/rA:34cCCCCCCNNOCCCCCCCCCCSCNCCCCCCSOCCNN/rB:s1;s2;s3;s4;d5;s6;d4s7;s6;s9;d10;s5s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;d21;s22;s23;d24;s25;d26;d23s27;s21s28;s16;s30;s11;t32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N5O2S2 |
All Atoms: | 57 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.549 |
Area: | 686.397 |
Solvation: | -4.61098 |
Coulombic: | -52.6822 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 10 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.08 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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