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Chemical ID: 4894138
Chemical ID:
4894138
Name [?]:
None
SMILES [?]:
CCOc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)C)C
InChi [?]:
InChI=1/C23H19N3O4S/c1-4-29-15-7-5-6-14(11-15)19-18-20(27)16-10-12(2)8-9-17(16)30-21(18)22(28)26(19)23-25-24-13(3)31-23/h5-11,19H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,30,2,6,7,5,17,18,15,9,16,28,8,4,14,19,11,10,12,21,22,25,27,26,24,13,23,3,20,29/rA:31cCCOCCCCCCCCCOCCCCCCOCCONCNNCSCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;d25;s26;d27;s25s28;s28;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1482 |
Area: | 635.743 |
Solvation: | -4.74533 |
Coulombic: | -45.8966 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 433.481 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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