Chemical ID: 6533322

COc1ccc(cc1)N=c2c3ccccc3[nH]c(=O)cn2
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

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