Chemical ID: 4672627

c1ccc2c(c1)C=CNC2Cn3c4ccccc4nn3
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue