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Chemical ID: 4514024
Chemical ID:
4514024
Name [?]:
1-[2-(benzotriazol-1-ylmethylamino)phenyl]ethanone
SMILES [?]:
CC(=O)c1ccccc1NCn2c3ccccc3nn2
InChi [?]:
InChI=1/C15H14N4O/c1-11(20)12-6-2-3-7-13(12)16-10-19-15-9-5-4-8-14(15)17-18-19/h2-9,16H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,16,15,5,8,17,14,11,2,4,9,18,13,10,19,20,12,3/rA:20nCCOCCCCCCNCNCCCCCCNN/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N4O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95662 |
Area: | 457.591 |
Solvation: | -3.48316 |
Coulombic: | -24.6338 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 266.298 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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