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Chemical ID: 7439990
Chemical ID:
7439990
Name [?]:
None
SMILES [?]:
CCCN1CCc2c(sc3c2c4[nH+]c(nn4cn3)c5ccccc5[O-])C1
InChi [?]:
InChI=1/C19H19N5OS/c1-2-8-23-9-7-13-15(10-23)26-19-16(13)18-21-17(22-24(18)11-20-19)12-5-3-4-6-14(12)25/h3-6,11,25H,2,7-10H2,1H3
InChi Info:
AuxInfo=1/1/N:1,2,21,22,20,23,6,3,5,26,17,19,7,24,8,11,14,12,10,18,13,15,4,16,25,9/rA:26cCCCNCCCCSCCCN+CNNCNCCCCCCO-C/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s13;d14;s12s15;s16;s10d17;s14;s19;d20;s21;d22;d19s23;s24;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5OS |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.8288 |
Area: | 559.139 |
Solvation: | -37.8073 |
Coulombic: | -34.0865 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 365.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.25 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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