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Chemical ID: 7214818
Chemical ID:
7214818
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)C(C)(C)n4cc(cn4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H17N7O4S/c1-5-28-15(25)12-9(2)11-13-20-16(21-22(13)8-18-14(11)29-12)17(3,4)23-7-10(6-19-23)24(26)27/h6-8H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,19,20,2,24,22,14,7,23,8,6,9,16,4,11,18,15,25,10,12,13,21,26,5,27,28,3,17/E:(3,4)(26,27)/CRV:24.5/rA:29nCCOCOCCCCNCNNCNCSCCCNCCCNN+OO-C/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;s18;s18;s21;d22;s23;s21d24;s23;d26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N7O4S |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.97835 |
Area: | 619.42 |
Solvation: | -8.50714 |
Coulombic: | -53.4306 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.74 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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