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Chemical ID: 4404076
Chemical ID:
4404076
Name [?]:
benzyl 2-(2-chlorophenyl)-4-methyl-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxylate
SMILES [?]:
CC1=C(C(n2c(nnn2)N1)c3ccccc3Cl)C(=O)OCc4ccccc4
InChi [?]:
InChI=1/C19H16ClN5O2/c1-12-16(18(26)27-11-13-7-3-2-4-8-13)17(14-9-5-6-10-15(14)20)25-19(21-12)22-23-24-25/h2-10,17H,11H2,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,13,14,23,27,12,15,21,2,22,11,16,3,4,18,6,17,10,7,8,9,5,19,20/E:(3,4)(7,8)/rA:27cCCCCNCNNNNCCCCCCClCOOCCCCCCC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s16;s3;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN5O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1077 |
Area: | 526.851 |
Solvation: | -2.06354 |
Coulombic: | -40.6357 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.816 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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