Chemical ID: 4908950

CCCc1nn2c(nnc2o1)c3ccccc3
Chemical ID:
4908950
Name [?]:
2-phenyl-7-propyl-6-oxa-1,3,4,8-tetrazabicyclo[3.3.0]octa-2,4,7-triene
SMILES [?]:
CCCc1nn2c(nnc2o1)c3ccccc3
InChi [?]:
InChI=1/C12H12N4O/c1-2-6-10-15-16-11(13-14-12(16)17-10)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,3,13,17,12,4,7,10,8,9,5,6,11/E:(4,5)(7,8)/rA:17nCCCCNNCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;s6d9;s4s10;s7;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N4O
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:9.37172
Area:414.893
Solvation:-1.00061
Coulombic:-24.2337
Bond Count [?]
All:19
Single:13
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:228.25
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:4.31
LogP (Chemaxon):2.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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