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Chemical ID: 5021585
Chemical ID:
5021585
Name [?]:
N-benzylbenzothiazol-2-amine
SMILES [?]:
c1ccc(cc1)CNc2nc3ccccc3s2
InChi [?]:
InChI=1/C14H12N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,3,5,12,15,7,4,11,16,9,8,10,17/E:(2,3)(6,7)/rA:17nCCCCCCCNCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55057 |
Area: | 431.234 |
Solvation: | -1.23028 |
Coulombic: | -21.473 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 240.325 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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