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Chemical ID: 7214841
Chemical ID:
7214841
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)c4ccc(o4)Cn5c(c(c(n5)C)[N+](=O)[O-])C)C
InChi [?]:
InChI=1/C19H17N7O3S/c1-9-12(4)30-19-15(9)18-21-17(23-25(18)8-20-19)14-6-5-13(29-14)7-24-11(3)16(26(27)28)10(2)22-24/h5-6,8H,7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,29,30,16,15,19,12,2,23,21,3,17,14,6,22,9,7,5,13,8,24,10,20,11,26,27,28,18,4/E:(27,28)/CRV:26.5/rA:30nCCCSCCCNCNNCNCCCCOCNCCCNCN+OO-CC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s9;d14;s15;d16;s14s17;s17;s19;s20;d21;s22;s20d23;s23;s22;d26;s26;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N7O3S |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.83994 |
Area: | 637.476 |
Solvation: | -8.09697 |
Coulombic: | -43.1331 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 423.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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