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Chemical ID: 6936194
Chemical ID:
6936194
Name [?]:
[2-[(6-methylbenzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILES [?]:
Cc1ccc2c(c1)sc(n2)NC(=O)c3ccccc3OC(=O)C
InChi [?]:
InChI=1/C17H14N2O3S/c1-10-7-8-13-15(9-10)23-17(18-13)19-16(21)12-5-3-4-6-14(12)22-11(2)20/h3-9H,1-2H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,23,16,17,15,18,3,4,7,2,21,14,5,19,6,12,9,10,11,22,13,20,8/rA:23nCCCCCCCSCNNCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O3S |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39609 |
Area: | 519.039 |
Solvation: | -3.57989 |
Coulombic: | -44.8174 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 326.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.12 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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