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Chemical ID: 4161633
Chemical ID:
4161633
Name [?]:
None
SMILES [?]:
c1ccc(cc1)NC(=O)Cn2c(=O)c3c4c(sc3nn2)CCCC4
InChi [?]:
InChI=1/C17H16N4O2S/c22-14(18-11-6-2-1-3-7-11)10-21-17(23)15-12-8-4-5-9-13(12)24-16(15)19-20-21/h1-3,6-7H,4-5,8-10H2,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,22,3,5,24,21,10,4,15,16,8,14,18,12,7,19,20,11,9,13,17/E:(2,3)(6,7)/rA:24nCCCCCCNCOCNCOCCCSCNNCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d14s17;s18;s11d19;s16;s21;s22;s15s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88038 |
Area: | 520.636 |
Solvation: | -3.13551 |
Coulombic: | -35.9494 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 340.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.32 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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