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Chemical ID: 6149482
Chemical ID:
6149482
Name [?]:
8-(2-chlorophenyl)-4-methyl-N-(3-pyridyl)-2-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4cccs4)C(=O)Nc5cccnc5
InChi [?]:
InChI=1/C22H17ClN6OS/c1-13-18(21(30)26-14-6-4-10-24-12-14)19(17-9-5-11-31-17)29-22(25-13)27-20(28-29)15-7-2-3-8-16(15)23/h2-12,19H,1H3,(H,26,30)(H,25,27,28)
InChi Info:
AuxInfo=1/1/N:1,12,13,28,20,27,11,14,19,29,21,31,2,26,10,15,18,3,4,8,23,6,16,30,17,25,7,9,5,24,22/rA:31cCCCCNCNCNCCCCCCClNCCCCSCONCCCCNC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s2s6;s4;d18;s19;d20;s18s21;s3;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN6OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9947 |
Area: | 619.097 |
Solvation: | -3.4827 |
Coulombic: | -51.6094 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 448.929 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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