Chemical ID: 6513192

c1ccc(cc1)c2c(cno2)c3nnnn3c4ccccc4
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue