Chemical ID: 5265989

c1ccnc(c1)C(C#N)c2c(cccn2)[N](=O)O
Chemical ID:
5265989
Name [?]:
None
SMILES [?]:
c1ccnc(c1)C(C#N)c2c(cccn2)[N](=O)O
InChi [?]:
InChI=1/C12H9N4O2/c13-8-9(10-4-1-2-6-14-10)12-11(16(17)18)5-3-7-15-12/h1-7,9H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,12,3,14,8,7,5,11,10,9,4,15,16,17,18/E:(17,18)/CRV:16d/rA:18cCCCNCCCCNCCCCCNN.2OO/rB:s1;d2;s3;d4;d1s5;s5;s7;t8;s7;s10;d11;s12;d13;d10s14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9N4O2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:3.31114
Area:416.347
Solvation:-7.09753
Coulombic:-24.0458
Bond Count [?]
All:19
Single:11
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:241.226
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.67
LogP (Chemaxon):-2.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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