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Chemical ID: 6750895
Chemical ID:
6750895
Name [?]:
2-benzo[1,3]dioxol-5-yl-8-(2-chlorophenyl)-4-methylene-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4ccc5c(c4)OCO5)C(=O)N
InChi [?]:
InChI=1/C20H16ClN5O3/c1-10-16(18(22)27)17(11-6-7-14-15(8-11)29-9-28-14)26-20(23-10)24-19(25-26)12-4-2-3-5-13(12)21/h2-8,16-17H,1,9H2,(H2,22,27)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,13,11,14,19,20,23,25,2,18,10,15,21,22,3,4,27,8,6,16,29,17,7,9,5,28,26,24/rA:29cCCCCNCNCNCCCCCCClNCCCCCCOCOCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s2s6;s4;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16ClN5O3 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2777 |
Area: | 579.694 |
Solvation: | -4.21465 |
Coulombic: | -67.4493 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.826 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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