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Chemical ID: 5917027
Chemical ID:
5917027
Name [?]:
N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-ethoxypropyl)-3-nitro-benzamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C27H31N3O5S/c1-3-35-16-8-15-28(27(32)23-11-7-12-24(17-23)30(33)34)20-26(31)29(18-22-9-5-4-6-10-22)19-25-14-13-21(2)36-25/h4-7,9-14,17H,3,8,15-16,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,16,15,17,30,5,14,18,29,31,22,21,6,4,33,12,19,8,23,13,28,32,20,9,26,7,11,34,10,27,35,36,3,24/E:(5,6)(9,10)(33,34)/CRV:30.5/rA:36nCCOCCCNCCONCCCCCCCCCCCCSCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s23;s7;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31N3O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.81401 |
Area: | 757.134 |
Solvation: | -11.1143 |
Coulombic: | -54.2256 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 509.618 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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