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Chemical ID: 4592903
Chemical ID:
4592903
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCc5ccc(cc5)Br
InChi [?]:
InChI=1/C23H17BrN4S/c24-18-12-10-17(11-13-18)15-29-23-25-22-21(26-27-23)19-8-4-5-9-20(19)28(22)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,24,28,25,27,7,22,4,23,26,14,9,15,16,18,29,17,20,19,8,21/E:(2,3)(6,7)(10,11)(12,13)/rA:29nCCCCCCCNCCCCCCCCNCNNSCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17BrN4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9883 |
Area: | 630.437 |
Solvation: | -1.77257 |
Coulombic: | -23.3763 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 461.378 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.8 |
LogP (Chemaxon): | 7.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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