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Chemical ID: 4664425
Chemical ID:
4664425
Name [?]:
N-(benzotriazol-1-ylmethyl)-5-bromo-pyridin-2-amine
SMILES [?]:
c1ccc2c(c1)nnn2CNc3ccc(cn3)Br
InChi [?]:
InChI=1/C12H10BrN5/c13-9-5-6-12(14-7-9)15-8-18-11-4-2-1-3-10(11)16-17-18/h1-7H,8H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,13,16,10,15,5,4,12,18,17,11,7,8,9/rA:18nCCCCCCNNNCNCCCCCNBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10BrN5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.41855 |
Area: | 440.993 |
Solvation: | -2.60629 |
Coulombic: | -21.7439 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.146 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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