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Chemical ID: 4676133
Chemical ID:
4676133
Name [?]:
1-(benzooxazol-2-ylmethyl)benzotriazole
SMILES [?]:
c1ccc2c(c1)nnn2Cc3nc4ccccc4o3
InChi [?]:
InChI=1/C14H10N4O/c1-3-7-12-10(5-1)16-17-18(12)9-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,15,2,16,6,14,3,17,10,5,13,4,18,11,12,7,8,9,19/rA:19nCCCCCCNNNCCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10N4O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.98093 |
Area: | 425.506 |
Solvation: | -2.65673 |
Coulombic: | -19.7965 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 250.256 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.85 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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