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Chemical ID: 7275940
Chemical ID:
7275940
Name [?]:
2-[(4-chloro-2,7,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)-ethanone
SMILES [?]:
Cc1c(c2ccccc2[nH]1)C(=O)CSc3[nH]c4c(n3)cc(cn4)Cl
InChi [?]:
InChI=1/C17H13ClN4OS/c1-9-15(11-4-2-3-5-12(11)20-9)14(23)8-24-17-21-13-6-10(18)7-19-16(13)22-17/h2-7,20H,8H2,1H3,(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,6,7,5,8,20,22,13,2,21,4,9,18,11,3,17,15,24,23,10,19,16,12,14/rA:24nCCCCCCCCCNCOCSCNCCNCCCNCl/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s3;d11;s11;s13;s14;s15;s16;s17;d15s18;d18;s20;d21;d17s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN4OS |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8325 |
Area: | 555.312 |
Solvation: | -3.0503 |
Coulombic: | -41.9568 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.83 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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