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Chemical ID: 4672627
Chemical ID:
4672627
Name [?]:
1-(benzotriazol-1-ylmethyl)-1,2-dihydroisoquinoline
SMILES [?]:
c1ccc2c(c1)C=CNC2Cn3c4ccccc4nn3
InChi [?]:
InChI=1/C16H14N4/c1-2-6-13-12(5-1)9-10-17-15(13)11-20-16-8-4-3-7-14(16)18-19-20/h1-10,15,17H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,16,15,6,3,17,14,7,8,11,5,4,18,10,13,9,19,20,12/rA:20cCCCCCCCCNCCNCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.77297 |
Area: | 438.621 |
Solvation: | -2.19255 |
Coulombic: | -18.2343 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 262.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.78 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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