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Chemical ID: 7725141
Chemical ID:
7725141
Name [?]:
None
SMILES [?]:
CCC(C(=O)O)Sc1ccc2nnc(n2n1)c3cccnc3
InChi [?]:
InChI=1/C14H13N5O2S/c1-2-10(14(20)21)22-12-6-5-11-16-17-13(19(11)18-12)9-4-3-7-15-8-9/h3-8,10H,2H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,10,9,20,22,17,3,11,8,14,4,21,12,13,16,15,5,6,7/E:(20,21)/rA:22cCCCCOOSCCCCNNCNNCCCCNC/rB:s1;s2;s3;d4;s4;s3;s7;s8;d9;s10;d11;s12;d13;s11s14;d8s15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N5O2S |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.87517 |
Area: | 474.006 |
Solvation: | -2.97499 |
Coulombic: | -42.7922 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.37 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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