Chemical ID: 5414020

c1ccc(cc1)n2c(=O)c3ccccc3n4c2nnc4SCc5cccc(c5)Oc6ccccc6
Chemical ID:
5414020
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c(=O)c3ccccc3n4c2nnc4SCc5cccc(c5)Oc6ccccc6
InChi [?]:
InChI=1/C28H20N4O2S/c33-26-24-16-7-8-17-25(24)32-27(31(26)21-11-3-1-4-12-21)29-30-28(32)35-19-20-10-9-15-23(18-20)34-22-13-5-2-6-14-22/h1-18H,19H2
InChi Info:
AuxInfo=1/0/N:1,33,2,6,32,34,12,13,25,24,3,5,31,35,26,11,14,28,22,23,4,30,27,10,15,8,17,20,18,19,7,16,9,29,21/E:(3,4)(5,6)(11,12)(13,14)/rA:35nCCCCCCNCOCCCCCCNCNNCSCCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s7s16;d17;s18;s16d19;s20;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H20N4O2S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:14.4153
Area:695.554
Solvation:-2.97355
Coulombic:-42.3887
Bond Count [?]
All:40
Single:25
Double:15
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:476.55
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.75
LogP (Chemaxon):6.23

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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