Chemical ID: 3967703

CNC(=O)c1cc2c3ccccc3[nH]c2cn1
Chemical ID:
3967703
Name [?]:
None
SMILES [?]:
CNC(=O)c1cc2c3ccccc3[nH]c2cn1
InChi [?]:
InChI=1/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,16H,1H3,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,10,11,9,12,6,16,8,7,13,5,15,3,2,17,14,4/rA:17nCNCOCCCCCCCCCNCCN/rB:s1;s2;d3;s3;s5;d6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;d15;d5s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11N3O
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.15093
Area:399.984
Solvation:-1.84867
Coulombic:-39.8498
Bond Count [?]
All:19
Single:12
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:225.246
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:1.77
LogP (Chemaxon):1.83

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Experimental Annotations

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Descriptor Annotations

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