Chemical ID: 7043835

CC1(CC2=C(C(c3c(nc(=S)[nH]c3N2)N)c4ccc(cc4)C(=O)OC)C(=O)C1)C
Chemical ID:
7043835
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(c3c(nc(=S)[nH]c3N2)N)c4ccc(cc4)C(=O)OC)C(=O)C1)C
InChi [?]:
InChI=1/C21H22N4O3S/c1-21(2)8-12-15(13(26)9-21)14(10-4-6-11(7-5-10)19(27)28-3)16-17(22)24-20(29)25-18(16)23-12/h4-7,14H,8-9H2,1-3H3,(H4,22,23,24,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,25,17,21,18,20,3,28,16,19,4,26,6,5,7,8,13,22,10,2,15,14,9,12,27,23,24,11/E:(1,2)(4,5)(6,7)/rA:29cCCCCCCCCNCSNCNNCCCCCCCOOCCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d10;s10;d7s12;s4s13;s8;s6;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s5;d26;s2s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N4O3S
All Atoms:51
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.1761
Area:584.414
Solvation:-3.43423
Coulombic:-72.7739
Bond Count [?]
All:32
Single:23
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:410.491
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:2.49
LogP (Chemaxon):2.43

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Descriptor Annotations

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