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Chemical ID: 6022971
Chemical ID:
6022971
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclopropyl-3-nitro-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5
InChi [?]:
InChI=1/C25H23N3O6S/c29-24(15-27(19-7-8-19)25(30)18-3-1-4-20(12-18)28(31)32)26(14-21-5-2-10-35-21)13-17-6-9-22-23(11-17)34-16-33-22/h1-6,9-12,19H,7-8,13-16H2
InChi Info:
AuxInfo=1/0/N:1,30,2,6,29,19,34,35,20,31,23,4,17,27,13,25,18,3,33,5,28,21,22,14,10,16,12,7,15,11,8,9,26,24,32/E:(7,8)(31,32)/CRV:28.5/rA:35nCCCCCCN+OO-CONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s16;s27;d28;s29;d30;s28s31;s12;s33;s33s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O6S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.67423 |
Area: | 665.124 |
Solvation: | -9.95387 |
Coulombic: | -62.9351 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 493.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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