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Chemical ID: 5846899
Chemical ID:
5846899
Name [?]:
2-methyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indole
SMILES [?]:
Cc1cc2ccccc2n1Cc3nnc(s3)c4ccccc4
InChi [?]:
InChI=1/C18H15N3S/c1-13-11-15-9-5-6-10-16(15)21(13)12-17-19-20-18(22-17)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,6,7,18,22,5,8,3,11,2,17,4,9,12,15,13,14,10,16/E:(3,4)(7,8)/rA:22nCCCCCCCCCNCCNNCSCCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5274 |
Area: | 497.478 |
Solvation: | -1.90961 |
Coulombic: | -12.9355 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.24 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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