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Chemical ID: 4911245
Chemical ID:
4911245
Name [?]:
ethyl 5-imino-2,6-diazabicyclo[5.4.0]undeca-3,8,10,12-tetraene-4-carboxylate
SMILES [?]:
CCOC(=O)C1=CNc2ccccc2NC1=N
InChi [?]:
InChI=1/C12H13N3O2/c1-2-17-12(16)8-7-14-9-5-3-4-6-10(9)15-11(8)13/h3-7,14H,2H2,1H3,(H2,13,15)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,10,13,7,6,9,14,16,4,17,8,15,5,3/rA:17nCCOCOCCNCCCCCCNCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s14;s6s15;w16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.85173 |
Area: | 409.635 |
Solvation: | -2.38914 |
Coulombic: | -53.8994 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.251 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.53 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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