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Chemical ID: 4468404
Chemical ID:
4468404
Name [?]:
None
SMILES [?]:
CC(C)c1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Oc6ccccc6
InChi [?]:
InChI=1/C28H21N3O4S/c1-16(2)26-29-30-28(36-26)31-23(17-9-8-12-19(15-17)34-18-10-4-3-5-11-18)22-24(32)20-13-6-7-14-21(20)35-25(22)27(31)33/h3-16,23H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,34,33,35,16,17,26,25,32,36,27,15,18,29,2,24,31,28,14,19,11,10,12,21,4,22,7,5,6,9,13,23,30,20,8/E:(1,2)(4,5)(10,11)/rA:36cCCCCNNCSNCCCOCCCCCCOCCOCCCCCCOCCCCCC/rB:s1;s2;s2;d4;s5;d6;s4s7;s7;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s28;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H21N3O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.99 |
Area: | 690.493 |
Solvation: | -4.2723 |
Coulombic: | -48.9646 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 495.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.52 |
LogP (Chemaxon): | 5.16 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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