Chemical ID: 6822230

CCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
Chemical ID:
6822230
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
InChi [?]:
InChI=1/C25H23N3O5S/c1-4-12-32-18-11-10-15(13-19(18)31-5-2)21-20-22(29)16-8-6-7-9-17(16)33-23(20)24(30)28(21)25-27-26-14(3)34-25/h6-11,13,21H,4-5,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,34,2,12,20,21,19,22,7,6,3,9,32,8,18,23,5,10,15,14,16,25,26,29,31,30,28,17,27,11,4,24,33/rA:34cCCCOCCCCCCOCCCCCOCCCCCCOCCONCNNCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;d29;s30;d31;s29s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23N3O5S
All Atoms:57
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:10.8865
Area:702.394
Solvation:-6.67339
Coulombic:-52.9913
Bond Count [?]
All:38
Single:27
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:477.533
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.26
LogP (Chemaxon):3.19

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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