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Chemical ID: 7222990
Chemical ID:
7222990
Name [?]:
None
SMILES [?]:
CCc1c(sc2c1c3nc(nn3cn2)Cn4c(cc(n4)[N+](=O)[O-])C)C
InChi [?]:
InChI=1/C15H15N7O2S/c1-4-10-9(3)25-15-13(10)14-17-11(18-21(14)7-16-15)6-20-8(2)5-12(19-20)22(23)24/h5,7H,4,6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,18,15,13,17,4,3,10,19,7,8,6,14,9,11,20,16,12,21,22,23,5/E:(23,24)/CRV:22.5/rA:25nCCCCSCCCNCNNCNCNCCCNN+OO-CC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s9;d10;s8s11;s12;s6d13;s10;s15;s16;d17;s18;s16d19;s19;d21;s21;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N7O2S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.26855 |
Area: | 542.553 |
Solvation: | -8.29528 |
Coulombic: | -36.2491 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.392 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.71 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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