Chemical ID: 6463909

CCC(=O)N1c2ccccc2-c3c(nc(nn3)SC)OC1c4ccc(o4)c5ccc(cc5C)[N+](=O)[O-]
Chemical ID:
6463909
Name [?]:
None
SMILES [?]:
CCC(=O)N1c2ccccc2-c3c(nc(nn3)SC)OC1c4ccc(o4)c5ccc(cc5C)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H21N5O5S/c1-4-21(31)29-18-8-6-5-7-17(18)22-23(26-25(36-3)28-27-22)35-24(29)20-12-11-19(34-20)16-10-9-15(30(32)33)13-14(16)2/h5-13,24H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,19,2,9,8,10,7,29,28,24,23,31,32,30,27,11,6,25,22,3,12,13,21,15,14,17,16,5,34,4,35,36,26,20,18/E:(32,33)/CRV:30.5/rA:36cCCCONCCCCCCCCNCNNSCOCCCCCOCCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s13;s5s20;s21;d22;s23;d24;s22s25;s25;s27;d28;s29;d30;d27s31;s32;s30;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H21N5O5S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:8.67826
Area:697.824
Solvation:-8.76735
Coulombic:-58.1589
Bond Count [?]
All:40
Single:27
Double:13
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:503.531
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.13
LogP (Chemaxon):4.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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