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Chemical ID: 7214670
Chemical ID:
7214670
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c4nc(nn4cn3)Cn5cc(c(n5)OC)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C17H17N7O3S/c1-9-3-4-10-12(5-9)28-17-14(10)15-19-13(20-23(15)8-18-17)7-22-6-11(24(25)26)16(21-22)27-2/h6,8-9H,3-5,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,3,4,28,19,17,15,2,5,20,6,12,9,10,21,8,16,11,13,22,18,14,25,26,27,23,7/E:(25,26)/CRV:24.5/rA:28cCCCCCCSCCCNCNNCNCNCCCNOCN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s11;d12;s10s13;s14;s8d15;s12;s17;s18;d19;s20;s18d21;s21;s23;s20;d25;s25;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N7O3S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.14649 |
Area: | 591.684 |
Solvation: | -9.64561 |
Coulombic: | -43.43 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.14 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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