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Chemical ID: 4674049
Chemical ID:
4674049
Name [?]:
1-[(5-methyl-4-phenyl-5H-furan-2-ylidene)methyl]benzotriazole
SMILES [?]:
CC1C(=CC(=Cn2c3ccccc3nn2)O1)c4ccccc4
InChi [?]:
InChI=1/C18H15N3O/c1-13-16(14-7-3-2-4-8-14)11-15(22-13)12-21-18-10-6-5-9-17(18)19-20-21/h2-13H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,11,10,18,22,12,9,4,6,2,17,5,3,13,8,14,15,7,16/E:(3,4)(7,8)/rA:22cCCCCCCNCCCCCCNNOCCCCCC/rB:s1;s2;d3;s4;w5;s6;s7;s8;d9;s10;d11;d8s12;s13;s7d14;s2s5;s3;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.9154 |
Area: | 491.718 |
Solvation: | -2.37756 |
Coulombic: | -15.5467 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 289.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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