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Chemical ID: 7047708
Chemical ID:
7047708
Name [?]:
N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-2-oxo-7-propoxy-chromene-3-carboxamide
SMILES [?]:
CCCOc1ccc2cc(c(=O)oc2c1)C(=O)Nc3nc4c(s3)CC(CC4)C
InChi [?]:
InChI=1/C21H22N2O4S/c1-3-8-26-14-6-5-13-10-15(20(25)27-17(13)11-14)19(24)23-21-22-16-7-4-12(2)9-18(16)28-21/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,2,26,7,6,27,3,24,9,15,25,8,5,10,21,14,22,16,11,19,20,18,17,12,4,13,23/rA:28cCCCOCCCCCCCOOCCCONCNCCSCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;s11;d8s13;d5s14;s10;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;s25;s21s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.81618 |
Area: | 623.879 |
Solvation: | -5.7808 |
Coulombic: | -50.7936 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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