Chemical ID: 4911245

CCOC(=O)C1=CNc2ccccc2NC1=N
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

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Descriptor Annotations

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