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Chemical ID: 6949592
Chemical ID:
6949592
Name [?]:
N-(6-chlorobenzothiazol-2-yl)-3-sec-butoxy-benzamide
SMILES [?]:
CCC(C)Oc1cccc(c1)C(=O)Nc2nc3ccc(cc3s2)Cl
InChi [?]:
InChI=1/C18H17ClN2O2S/c1-3-11(2)23-14-6-4-5-12(9-14)17(22)21-18-20-15-8-7-13(19)10-16(15)24-18/h4-11H,3H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,4,2,8,9,7,19,18,11,21,3,10,20,6,17,22,12,15,24,16,14,13,5,23/rA:24cCCCCOCCCCCCCONCNCCCCCCSCl/rB:s1;s2;s3;s3;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN2O2S |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9582 |
Area: | 572.741 |
Solvation: | -3.36032 |
Coulombic: | -36.0268 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.859 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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