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Chemical ID: 7333009
Chemical ID:
7333009
Name [?]:
ethyl 3,5-dichloro-4-(7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yloxy)benzoate
SMILES [?]:
CCOC(=O)c1cc(c(c(c1)Cl)Oc2c3ccsc3ncn2)Cl
InChi [?]:
InChI=1/C15H10Cl2N2O3S/c1-2-21-15(20)8-5-10(16)12(11(17)6-8)22-13-9-3-4-23-14(9)19-7-18-13/h3-7H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,17,7,11,21,6,15,8,10,9,14,19,4,23,12,22,20,5,3,13,18/E:(5,6)(10,11)(16,17)/rA:23nCCOCOCCCCCCClOCCCCSCNCNCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s9;s13;s14;s15;d16;s17;d15s18;s19;d20;d14s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10Cl2N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1358 |
Area: | 545.779 |
Solvation: | -2.50866 |
Coulombic: | -40.443 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.223 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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