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Chemical ID: 4623962
Chemical ID:
4623962
Name [?]:
None
SMILES [?]:
CC1(Cc2ccccc2-c3c1c(=O)n(c(n3)SCC=C)Cc4ccccc4)C5CCCCC5
InChi [?]:
InChI=1/C29H32N2OS/c1-3-18-33-28-30-26-24-17-11-10-14-22(24)19-29(2,23-15-8-5-9-16-23)25(26)27(32)31(28)20-21-12-6-4-7-13-21/h3-4,6-7,10-14,17,23H,1,5,8-9,15-16,18-20H2,2H3
InChi Info:
AuxInfo=1/0/N:20,1,19,25,31,24,26,30,32,6,7,23,27,5,29,33,8,18,3,21,22,4,28,9,11,10,12,15,2,16,14,13,17/E:(6,7)(8,9)(12,13)(15,16)/rA:33cCCCCCCCCCCCCONCNSCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2d10;s11;d12;s12;s14;s10d15;s15;s17;s18;d19;s14;s21;s22;d23;s24;d25;d22s26;s2;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8021 |
Area: | 656.9 |
Solvation: | -1.62039 |
Coulombic: | -30.2535 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 456.643 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.64 |
LogP (Chemaxon): | 8.15 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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