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Chemical ID: 7736119
Chemical ID:
7736119
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)NC(=O)c2cc(cnc2)NS(=O)(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C22H21N3O7S/c1-29-18-5-3-15(10-20(18)30-2)24-22(26)14-9-16(13-23-12-14)25-33(27,28)17-4-6-19-21(11-17)32-8-7-31-19/h3-6,9-13,25H,7-8H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,10,5,25,4,26,32,31,15,7,29,19,17,14,6,16,24,3,27,8,28,12,18,11,20,13,22,23,2,9,33,30,21/E:(27,28)/CRV:33.6/rA:33nCOCCCCCCOCNCOCCCCNCNSOOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;d15;s16;d17;d14s18;s16;s20;d21;d21;s21;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O7S |
All Atoms: | 54 |
Heavy Atoms: | 33 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.40143 |
Area: | 675.129 |
Solvation: | -8.4768 |
Coulombic: | -65.508 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.62 |
LogP (Chemaxon): | None |
Name Annotations
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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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