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Chemical ID: 6849586
Chemical ID:
6849586
Name [?]:
None
SMILES [?]:
CC(C(=O)NN=C1c2ccccc2NC1=O)n3cnc4c(c3=O)c5c(s4)CCCC5
InChi [?]:
InChI=1/C21H19N5O3S/c1-11(18(27)25-24-17-12-6-2-4-8-14(12)23-19(17)28)26-10-22-20-16(21(26)29)13-7-3-5-9-15(13)30-20/h2,4,6,8,10-11H,3,5,7,9H2,1H3,(H,25,27)(H,23,24,28)
InChi Info:
AuxInfo=1/1/N:1,10,29,11,28,9,30,12,27,18,2,8,24,13,25,21,7,3,15,20,22,19,14,6,5,17,4,16,23,26/rA:30cCCCONNCCCCCCCNCONCNCCCOCCSCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;d15;s2;s17;d18;s19;d20;s17s21;d22;s21;d24;s20s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N5O3S |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3839 |
Area: | 615.621 |
Solvation: | -5.00657 |
Coulombic: | -62.4719 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 421.473 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.69 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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