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Chemical ID: 5507363
Chemical ID:
5507363
Name [?]:
2-(2,5-dioxopyrrolidin-1-yl)carbothioylsulfanyl-N-(9-ethylcarbazol-3-yl)-acetamide
SMILES [?]:
CCn1c2ccccc2c3c1ccc(c3)NC(=O)CSC(=S)N4C(=O)CCC4=O
InChi [?]:
InChI=1/C21H19N3O3S2/c1-2-23-16-6-4-3-5-14(16)15-11-13(7-8-17(15)23)22-18(25)12-29-21(28)24-19(26)9-10-20(24)27/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,5,13,12,26,27,15,19,14,9,10,4,11,17,24,28,21,16,3,23,18,25,29,22,20/E:(9,10)(19,20)(26,27)/rA:29nCCNCCCCCCCCCCCCNCOCSCSNCOCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s21;s23;d24;s24;s26;s23s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O3S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2448 |
Area: | 627.577 |
Solvation: | -5.44458 |
Coulombic: | -48.2166 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.526 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.52 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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