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Chemical ID: 6217839
Chemical ID:
6217839
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3c2nc(s3)NC(=O)c4cc(ccc4[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C18H10ClN3O3S/c19-11-6-7-14(22(24)25)13(9-11)17(23)21-18-20-16-12-4-2-1-3-10(12)5-8-15(16)26-18/h1-9H,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,20,21,8,18,5,19,4,17,22,9,10,15,12,26,11,14,23,16,24,25,13/E:(24,25)/CRV:22.5/rA:26nCCCCCCCCCCNCSNCOCCCCCCN+OO-Cl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H10ClN3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.57354 |
Area: | 558.988 |
Solvation: | -9.40115 |
Coulombic: | -36.8088 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.809 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.56 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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