Chemical ID: 4468404

CC(C)c1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Oc6ccccc6
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

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Experimental Annotations

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Descriptor Annotations

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