Chemical ID: 4582058

c1ccc(cc1)CCC2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6cccs6
Chemical ID:
4582058
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCC2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6cccs6
InChi [?]:
InChI=1/C27H25N3O2S/c31-25-17-29(16-19-9-6-14-33-19)27(32)24-15-21-20-10-4-5-11-22(20)28-26(21)23(30(24)25)13-12-18-7-2-1-3-8-18/h1-11,14,23-24,28H,12-13,15-17H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,15,31,3,5,30,13,16,7,8,32,19,28,24,4,29,12,11,17,9,20,22,10,26,18,25,21,23,27,33/E:(2,3)(7,8)/rA:33cCCCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25N3O2S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:2
ZAP Information [?]
Total:12.908
Area:653.325
Solvation:-3.42512
Coulombic:-47.8213
Bond Count [?]
All:38
Single:27
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:455.572
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.47
LogP (Chemaxon):4.15

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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