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Chemical ID: 6961971
Chemical ID:
6961971
Name [?]:
N-[(6-chloro-2-phenyl-benzotriazol-5-yl)thiocarbamoyl]-3-isobutoxy-benzamide
SMILES [?]:
CC(C)COc1cccc(c1)C(=O)NC(=S)Nc2cc3c(cc2Cl)nn(n3)c4ccccc4
InChi [?]:
InChI=1/C24H22ClN5O2S/c1-15(2)14-32-18-10-6-7-16(11-18)23(31)27-24(33)26-20-13-22-21(12-19(20)25)28-30(29-22)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H2,26,27,31,33)
InChi Info:
AuxInfo=1/1/N:1,3,31,30,32,8,9,29,33,7,11,22,19,4,2,10,28,6,23,18,21,20,12,15,24,17,14,25,27,26,13,5,16/E:(1,2)(4,5)(8,9)/rA:33nCCCCOCCCCCCCONCSNCCCCCCClNNNCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;s14;d15;s15;s17;d18;s19;s20;s21;s18d22;s23;d21;s25;d20s26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN5O2S |
All Atoms: | 55 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7546 |
Area: | 721.625 |
Solvation: | -4.28602 |
Coulombic: | -47.4281 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.983 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 7.23 |
LogP (Chemaxon): | 5.5 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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