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Chemical ID: 6023006
Chemical ID:
6023006
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclopropyl-4-methyl-3-nitro-benzamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5
InChi [?]:
InChI=1/C26H25N3O6S/c1-17-4-6-19(12-22(17)29(32)33)26(31)28(20-7-8-20)15-25(30)27(14-21-3-2-10-36-21)13-18-5-9-23-24(11-18)35-16-34-23/h2-6,9-12,20H,7-8,13-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,3,20,4,35,36,21,32,24,6,18,28,14,26,2,19,5,34,29,7,22,23,15,11,17,13,8,16,12,9,10,27,25,33/E:(7,8)(32,33)/CRV:29.5/rA:36nCCCCCCCN+OO-CONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;s13;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O6S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.23728 |
Area: | 692.605 |
Solvation: | -10.0778 |
Coulombic: | -62.6694 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 507.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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