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Chemical ID: 7591907
Chemical ID:
7591907
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CC3C[NH2+]Cc4c3c(ccc4)S2
InChi [?]:
InChI=1/C16H15NS/c1-2-6-14-11(4-1)8-13-10-17-9-12-5-3-7-15(18-14)16(12)13/h1-7,13,17H,8-10H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,16,6,17,3,15,7,11,9,5,12,8,4,14,13,10,18/rA:18cCCCCCCCCCN+CCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s8s12;d13;s14;d15;d12s16;s4s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16NS+ |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -24.8752 |
Area: | 401.833 |
Solvation: | -34.921 |
Coulombic: | 32.9525 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 0 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.29 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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