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Chemical ID: 7098435
Chemical ID:
7098435
Name [?]:
N-[4-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]aminophenyl]propanamide
SMILES [?]:
CCC(=O)Nc1ccc(cc1)NC(=O)CSc2nnnn2Cc3ccccc3
InChi [?]:
InChI=1/C19H20N6O2S/c1-2-17(26)20-15-8-10-16(11-9-15)21-18(27)13-28-19-22-23-24-25(19)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,26)(H,21,27)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,7,11,8,10,22,15,23,6,9,3,13,17,5,12,18,19,20,21,4,14,16/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCONCCCCCCNCOCSCNNNNCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N6O2S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.557 |
Area: | 633.81 |
Solvation: | -4.28821 |
Coulombic: | -46.3918 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.467 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.04 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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