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Chemical ID: 5807579
Chemical ID:
5807579
Name [?]:
None
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nc3c(c4ccccc4n3CCc5ccccc5)nn2
InChi [?]:
InChI=1/C29H29N5OS/c1-3-20(2)22-13-15-23(16-14-22)30-26(35)19-36-29-31-28-27(32-33-29)24-11-7-8-12-25(24)34(28)18-17-21-9-5-4-6-10-21/h4-16,20H,3,17-19H2,1-2H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,4,2,32,31,33,22,23,30,34,21,24,6,10,7,9,28,27,14,3,29,5,8,20,25,12,19,18,16,11,17,35,36,26,13,15/E:(5,6)(9,10)(13,14)(15,16)/rA:36cCCCCCCCCCCNCOCSCNCCCCCCCCNCCCCCCCCNN/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;s19;s20;d21;s22;d23;d20s24;s18s25;s26;s27;s28;s29;d30;s31;d32;d29s33;d19;d16s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29N5OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.3234 |
Area: | 779.948 |
Solvation: | -3.17529 |
Coulombic: | -42.5513 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 495.64 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.16 |
LogP (Chemaxon): | 7.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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