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Chemical ID: 4911568
Chemical ID:
4911568
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3c(n2)Sc4c(cccn4)O3
InChi [?]:
InChI=1/C13H7N3OS/c1-2-5-9-8(4-1)15-11-13(16-9)18-12-10(17-11)6-3-7-14-12/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,15,6,3,14,16,5,4,13,8,12,9,17,7,10,18,11/rA:18nCCCCCCNCCNSCCCCCNO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;d13;s14;d15;d12s16;s8s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7N3OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.18899 |
Area: | 400.122 |
Solvation: | -1.81405 |
Coulombic: | -27.921 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 253.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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