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Chemical ID: 6014822
Chemical ID:
6014822
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(5-methyl-2-furyl)methyl]carbamoyl]methyl]-4-nitro-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccc(o3)C)C(=O)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H27N3O7/c1-3-12-27(26(31)20-6-8-21(9-7-20)29(32)33)16-25(30)28(15-22-10-4-18(2)36-22)14-19-5-11-23-24(13-19)35-17-34-23/h4-11,13H,3,12,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,22,11,29,33,30,32,21,12,3,15,9,19,5,17,23,10,28,31,20,13,14,6,26,4,8,34,7,27,35,36,18,16,24/E:(6,7)(8,9)(32,33)/CRV:29.5/rA:36nCCCNCCONCCCCCCCOCOCCCCCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s23;s4;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.22777 |
Area: | 697.369 |
Solvation: | -11.2065 |
Coulombic: | -68.3928 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 493.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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