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Chemical ID: 4492013
Chemical ID:
4492013
Name [?]:
N-(2,4-dichlorophenyl)-2-oxo-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-4-carboxamide
SMILES [?]:
c1cc(c(cc1Cl)Cl)NC(=O)C2CC(=O)n3c(ncn3)N2
InChi [?]:
InChI=1/C12H9Cl2N5O2/c13-6-1-2-8(7(14)3-6)17-11(21)9-4-10(20)19-12(18-9)15-5-16-19/h1-3,5,9H,4H2,(H,17,21)(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,5,13,19,6,4,3,12,14,10,17,7,8,18,20,9,21,16,15,11/rA:21cCCCCCCClClNCOCCCONCNCNN/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;s16d19;s12s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9Cl2N5O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.59455 |
Area: | 496.708 |
Solvation: | -3.82313 |
Coulombic: | -52.0502 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.138 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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