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Chemical ID: 6533322
Chemical ID:
6533322
Name [?]:
2-(4-methoxyphenyl)imino-3,6-diazabicyclo[5.4.0]undeca-3,8,10,12-tetraen-5-one
SMILES [?]:
COc1ccc(cc1)N=c2c3ccccc3[nH]c(=O)cn2
InChi [?]:
InChI=1/C16H13N3O2/c1-21-12-8-6-11(7-9-12)18-16-13-4-2-3-5-14(13)19-15(20)10-17-16/h2-10H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,5,7,4,8,20,6,3,11,16,18,10,21,9,17,19,2/E:(6,7)(8,9)/rA:21nCOCCCCCCNCCCCCCCNCOCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s10d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49778 |
Area: | 443.91 |
Solvation: | -3.59997 |
Coulombic: | -40.6342 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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