Chemical ID: 7399402

COc1ccc(cc1)N2C(=O)CC(C2=O)Sc3nc4ccccc4c5n3nc(n5)c6cccnc6
Chemical ID:
7399402
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)N2C(=O)CC(C2=O)Sc3nc4ccccc4c5n3nc(n5)c6cccnc6
InChi [?]:
InChI=1/C25H18N6O3S/c1-34-17-10-8-16(9-11-17)30-21(32)13-20(24(30)33)35-25-27-19-7-3-2-6-18(19)23-28-22(29-31(23)25)15-5-4-12-26-14-15/h2-12,14,20H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,32,31,23,20,5,7,4,8,33,12,35,30,6,3,24,19,13,10,28,25,14,17,34,18,29,27,9,26,11,15,2,16/E:(8,9)(10,11)/rA:35cCOCCCCCCNCOCCCOSCNCCCCCCCNNCNCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s9s13;d14;s13;s16;d17;s18;s19;d20;s21;d22;d19s23;s24;s17s25;s26;d27;d25s28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H18N6O3S
All Atoms:53
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.6323
Area:694.002
Solvation:-5.71779
Coulombic:-54.0218
Bond Count [?]
All:40
Single:26
Double:14
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:482.515
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.62
LogP (Chemaxon):3.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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