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Chemical ID: 4128466
Chemical ID:
4128466
Name [?]:
[1-[[(2,3-dichlorophenyl)carbamoylformyl]aminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(=O)Nc4cccc(c4Cl)Cl
InChi [?]:
InChI=1/C26H17Cl2N3O4/c27-20-11-6-12-21(23(20)28)30-24(32)25(33)31-29-15-19-18-10-5-4-7-16(18)13-14-22(19)35-26(34)17-8-2-1-3-9-17/h1-15H,(H,30,32)(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,30,14,3,5,17,31,29,12,11,20,13,4,18,19,32,28,10,33,25,23,7,35,34,21,27,22,26,24,8,9/E:(2,3)(8,9)/rA:35nCCCCCCCOOCCCCCCCCCCCNNCOCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s19;w20;s21;s22;d23;s23;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H17Cl2N3O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3843 |
Area: | 713.373 |
Solvation: | -3.45006 |
Coulombic: | -67.823 |
Bond Count [?]
All: | 38 |
Single: | 23 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 506.336 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 7.04 |
LogP (Chemaxon): | 5.6 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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