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Chemical ID: 4664825
Chemical ID:
4664825
Name [?]:
1-(pyrrol-1-ylmethyl)benzotriazole
SMILES [?]:
c1ccc2c(c1)nnn2Cn3cccc3
InChi [?]:
InChI=1/C11H10N4/c1-2-6-11-10(5-1)12-13-15(11)9-14-7-3-4-8-14/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,13,14,6,3,12,15,10,5,4,7,8,11,9/E:(3,4)(7,8)/rA:15nCCCCCCNNNCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;s11;d12;s13;s11d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.89154 |
Area: | 365.04 |
Solvation: | -2.23447 |
Coulombic: | -10.7786 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 198.224 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.99 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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