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Chemical ID: 5927085
Chemical ID:
5927085
Name [?]:
None
SMILES [?]:
CC(c1ccccc1)NC(=O)CCCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2
InChi [?]:
InChI=1/C29H29N5OS/c1-21(23-14-6-3-7-15-23)30-26(35)18-10-11-19-36-29-31-28-27(32-33-29)24-16-8-9-17-25(24)34(28)20-22-12-4-2-5-13-22/h2-9,12-17,21H,10-11,18-20H2,1H3,(H,30,35)
InChi Info:
AuxInfo=1/1/N:1,32,6,31,33,5,7,23,24,13,14,30,34,4,8,22,25,12,15,28,2,29,3,21,26,10,20,19,17,9,18,35,36,27,11,16/E:(4,5)(6,7)(12,13)(14,15)/rA:36cCCCCCCCCNCOCCCCSCNCCCCCCCCNCCCCCCCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;s15;s16;s17;d18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s27;s28;s29;d30;s31;d32;d29s33;d20;d17s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29N5OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.4136 |
Area: | 784.274 |
Solvation: | -3.19324 |
Coulombic: | -43.8039 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 495.64 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.77 |
LogP (Chemaxon): | 6.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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