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Chemical ID: 4582058
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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