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Chemical ID: 4527822
Chemical ID:
4527822
Name [?]:
benzotriazol-1-yl-(3,5-dimethoxyphenyl)-methanone
SMILES [?]:
COc1cc(cc(c1)OC)C(=O)n2c3ccccc3nn2
InChi [?]:
InChI=1/C15H13N3O3/c1-20-11-7-10(8-12(9-11)21-2)15(19)18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,16,18,15,4,6,8,5,3,7,19,14,11,20,21,13,12,2,9/E:(1,2)(7,8)(11,12)(20,21)/rA:21nCOCCCCCCOCCONCCCCCCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s13d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39295 |
Area: | 459.786 |
Solvation: | -4.10171 |
Coulombic: | -30.133 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 283.282 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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