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Chemical ID: 6840845
Chemical ID:
6840845
Name [?]:
5-(3,4-dimethoxyphenyl)-3-methylene-8-(2-thienyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
COc1ccc(cc1OC)C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C19H19N5O3S/c1-10-15(17(20)25)16(11-6-7-12(26-2)13(9-11)27-3)24-19(21-10)22-18(23-24)14-5-4-8-28-14/h4-9,15-16H,1H2,2-3H3,(H2,20,25)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:14,1,10,23,22,5,4,24,7,13,6,3,8,21,12,11,26,19,16,28,15,20,18,17,27,2,9,25/rA:28cCOCCCCCCOCCCCCNCNNCNCCCCSCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;s11s16;s17;d18;d16s19;s19;d21;s22;d23;s21s24;s12;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5O3S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.62035 |
Area: | 591.195 |
Solvation: | -6.15952 |
Coulombic: | -64.5087 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.452 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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