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Chemical ID: 4861134
Chemical ID:
4861134
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nccs5
InChi [?]:
InChI=1/C20H12N2O3S/c23-17-13-8-4-5-9-14(13)25-18-15(17)16(12-6-2-1-3-7-12)22(19(18)24)20-21-10-11-26-20/h1-11,16H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,15,24,25,4,11,16,8,7,9,18,19,22,23,21,10,20,17,26/E:(2,3)(6,7)/rA:26cCCCCCCCCCOCCCCCCOCCONCNCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d8s17;s18;d19;s7s19;s21;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.51409 |
Area: | 521.238 |
Solvation: | -3.51686 |
Coulombic: | -41.1646 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.56 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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