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Chemical ID: 7165284
Chemical ID:
7165284
Name [?]:
None
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])OCc2nc3c4c5c(sc4ncn3n2)CCCC5
InChi [?]:
InChI=1/C18H15N5O3S/c24-23(25)11-5-7-12(8-6-11)26-9-15-20-17-16-13-3-1-2-4-14(13)27-18(16)19-10-22(17)21-15/h5-8,10H,1-4,9H2
InChi Info:
AuxInfo=1/0/N:26,25,27,24,1,5,2,4,11,21,6,3,16,17,12,15,14,19,20,13,23,22,7,8,9,10,18/E:(5,6)(7,8)(24,25)/CRV:23.5/rA:27nCCCCCCN+OO-OCCNCCCCSCNCNNCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;s12;d13;s14;s15;d16;s17;d15s18;s19;d20;s14s21;d12s22;s17;s24;s25;s16s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N5O3S |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.68897 |
Area: | 576.01 |
Solvation: | -8.71128 |
Coulombic: | -36.152 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.4 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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