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Chemical ID: 6844181
Chemical ID:
6844181
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2c3ccccc3C(=NNC(=O)Cn4cnc5c(c4=O)c6c(s5)CCCC6)C2=O
InChi [?]:
InChI=1/C27H23N5O3S/c33-22(15-31-16-28-25-23(26(31)34)19-11-5-7-13-21(19)36-25)29-30-24-18-10-4-6-12-20(18)32(27(24)35)14-17-8-2-1-3-9-17/h1-4,6,8-10,12,16H,5,7,11,13-15H2,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,33,11,32,3,5,13,34,10,31,7,20,22,4,14,28,9,29,18,25,15,24,26,35,23,17,16,21,8,19,27,36,30/E:(2,3)(8,9)/rA:36nCCCCCCCNCCCCCCCNNCOCNCNCCCOCCSCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;s17;d18;s18;s20;s21;d22;s23;d24;s21s25;d26;s25;d28;s24s29;s29;s31;s32;s28s33;s8s15;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23N5O3S |
All Atoms: | 59 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3414 |
Area: | 721.279 |
Solvation: | -4.69055 |
Coulombic: | -60.6343 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 497.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.95 |
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.
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