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Chemical ID: 4534257
Chemical ID:
4534257
Name [?]:
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(9-cyano-3,3-dimethyl-4-oxa-7-thiabicyclo[4.3.0]nona-8,10-dien-8-yl)-acetamide
SMILES [?]:
CC1(Cc2c(sc(c2C#N)NC(=O)CN3C(=O)C4CC=C(CC4C3=O)Cl)CO1)C
InChi [?]:
InChI=1/C20H20ClN3O4S/c1-20(2)6-13-14(7-22)17(29-15(13)9-28-20)23-16(25)8-24-18(26)11-4-3-10(21)5-12(11)19(24)27/h3,11-12H,4-6,8-9H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,29,20,19,22,3,9,14,27,21,18,23,4,8,5,12,7,16,24,2,26,10,11,15,13,17,25,28,6/E:(1,2)/rA:29cCCCCCSCCCNNCOCNCOCCCCCCCOClCOC/rB:s1;s2;s3;d4;s5;s6;s4d7;s8;t9;s7;s11;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;s18s22;s15s23;d24;s21;s5;s2s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.825 |
Area: | 627.551 |
Solvation: | -5.86377 |
Coulombic: | -53.5649 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 433.909 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.08 |
LogP (Chemaxon): | 0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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