Chemical ID: 6750895

C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4ccc5c(c4)OCO5)C(=O)N
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

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