Chemical ID: 4246271

CCOc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
Chemical ID:
4246271
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
InChi [?]:
InChI=1/C25H21N3O5S/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/h4,6-11,13,21H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:13,1,34,12,2,20,21,19,22,7,8,11,5,32,6,18,23,9,4,15,14,16,25,26,29,31,30,28,17,27,3,10,24,33/rA:34cCCOCCCCCCOCCCCCCOCCCCCCOCCONCNNCSC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;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:C25H21N3O5S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:10.6031
Area:695.464
Solvation:-6.78351
Coulombic:-54.2028
Bond Count [?]
All:38
Single:26
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:475.517
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.1
LogP (Chemaxon):3.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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