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Chemical ID: 6513192
Chemical ID:
6513192
Name [?]:
1-phenyl-5-(5-phenylisoxazol-4-yl)-tetrazole
SMILES [?]:
c1ccc(cc1)c2c(cno2)c3nnnn3c4ccccc4
InChi [?]:
InChI=1/C16H11N5O/c1-3-7-12(8-4-1)15-14(11-17-22-15)16-18-19-20-21(16)13-9-5-2-6-10-13/h1-11H
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,9,4,17,8,7,12,10,13,14,15,16,11/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCCNOCNNNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s8;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N5O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.21435 |
Area: | 463.325 |
Solvation: | -2.36877 |
Coulombic: | -11.3413 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 289.292 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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